Skip to main content

Research Repository

Advanced Search

Outputs (154)

Co(NCS)2(abpt)2 and Ni(NCS)2(abpt)2 [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B (2021)
Journal Article

The synthesis and structures of bis­[4-amino-3,5-bis­(pyridin-2-yl)-1,2,4-triazole-κ2N2,N3]bis­(thio­cyanato-κN)cobalt(II), [Co(NCS)2(C12H10N6)2] or Co(NCS)2(abpt)2, and bis­[4-amino-3,5-bis­(pyridin-2-yl)-1,2,4-triazole-κ2N2,N3]bis­(thio­cyan­ato-κN... Read More about Co(NCS)2(abpt)2 and Ni(NCS)2(abpt)2 [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B.

Selected solid-state behaviour of three di-tert-butyl-substituted N-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour (2021)
Journal Article

The synthesis, single-crystal structures and chromic behaviour of three related Schiff bases, namely, (E)-2,4-di-tert-butyl-6-{[(4-fluoro­phen­yl)imino]­meth­yl}phenol, C21H26FNO, 1, (E)-2,4-di-tert-butyl-6-{[(4-chloro­phen­yl)imino]­meth­yl}phenol,... Read More about Selected solid-state behaviour of three di-tert-butyl-substituted N-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour.

A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature (2020)
Journal Article

The spin crossover salt [Fe(bpp) 2 ](isonicNO) 2 ·2.4H 2 O ( 1 ·2.4H 2 O) (bpp = 2,6‐bis(pyrazol‐3‐yl)pyridine; isonicNO = isonicotinate N‐oxide anion) exhibits a very abrupt spin crossover at T 1 /2 = 274.4 K. This triggers a supramolecular linkage... Read More about A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature.

Highly Stable Supramolecular Donor–Acceptor Complexes Involving a Bis(18-Crown-6)azobenzene as Weak Donor: Structure–Property Relationships (2020)
Journal Article

The physicochemical properties of highly stable supramolecular donor–acceptor (D–A) complexes of a bis(18-crown-6)azobenzene (weak π-donor) with a series of bis(ammonioalkyl) derivatives of viologen-like molecules (π-acceptors) in acetonitrile were s... Read More about Highly Stable Supramolecular Donor–Acceptor Complexes Involving a Bis(18-Crown-6)azobenzene as Weak Donor: Structure–Property Relationships.

Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts (2020)
Journal Article

Alternative (‘repeat’) determinations of organic crystal structures deposited in the Cambridge Structural Database are analysed to characterise the nature and magnitude of the differences between structure solutions obtained by diffraction methods. O... Read More about Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts.

Pseudodimeric complexes of 4-styrylpyridine derivatives: Structure–property relationships and a stereospecific [2+2]-cross-photocycloaddition in solution (2019)
Journal Article

The study addresses the spectral and photochemical properties of N-(3-ammoniopropyl)-4-styrylpyridinium diperchlorate and its substituted analogs containing either electron-donating (OMe, SMe, NMe2) or electron-withdrawing (NO2, Cl) groups on the ben... Read More about Pseudodimeric complexes of 4-styrylpyridine derivatives: Structure–property relationships and a stereospecific [2+2]-cross-photocycloaddition in solution.

Activated niobium and tantalum imido complexes: from tuneable polymerization to selective ethylene dimerization systems (2019)
Journal Article

The niobium and tantalum imido complexes [CpMCl2(NDipp)], [MCl3(NR)(dme)] (R = tBu, Ph, 2,6‐iPr2C6H3 (Dipp), and Mes), and [TaCl3(NDipp)(tmeda)] were tested in combination with EtAlCl2 for the dimerization of ethylene. The niobium systems afforded di... Read More about Activated niobium and tantalum imido complexes: from tuneable polymerization to selective ethylene dimerization systems.

Olex2 (2008)
Digital Artefact
Howard, J. (2008). Olex2

The synthesis, structure, and electrochemical properties of Fe(C≡CC≡N)(dppe)Cp and related compounds. (2006)
Journal Article

The cyanoacetylide complex Fe(C≡CC≡N)(dppe)Cp (3) is readily obtained from sequential reaction of Fe(C≡CSiMe3)(dppe)Cp with methyllithium and phenyl cyanate. Complex 3 is a good metalloligand, and coordination to the metal fragments [RhCl(CO)2], [Ru(... Read More about The synthesis, structure, and electrochemical properties of Fe(C≡CC≡N)(dppe)Cp and related compounds..

Anion-binding mode in a sulfanylphenyl urea complex : solid state symmetry breaking and solution chelation. (2006)
Journal Article

An anion-bridged, hydrogen bonded coordination polymer apparently adapts its symmetry to form a Z′ = 1 or 2 structure according to the hydrogen bonding demands of the anion, and in solution there is evidence for a discrete anion-binding coordination... Read More about Anion-binding mode in a sulfanylphenyl urea complex : solid state symmetry breaking and solution chelation..

Synthesis and spectroscopic and structural studies of cross-conjugated dienones derived from cyclic ketones and aromatic aldehydes. (2006)
Journal Article

Cross-conjugated dienones were synthesized by the reactions of cyclic ketones with two equivalents of aromatic aldehydes under basic conditions. An NMR spectroscopic study and X-ray diffraction analysis demonstrated that all reaction products are for... Read More about Synthesis and spectroscopic and structural studies of cross-conjugated dienones derived from cyclic ketones and aromatic aldehydes..

Photoinduced and dark complexation of unsaturated viologen analogues containing two ammonium tails with cucurbit[8]uril. (2006)
Journal Article

Complex formation between cucurbit[8]uril (CB[8]) and unsaturated viologen analogues 1a,b bearing two ammoniopropyl substituents was studied using 1H NMR spectroscopy and X-ray diffraction. The complex stability constants were measured by 1H NMR titr... Read More about Photoinduced and dark complexation of unsaturated viologen analogues containing two ammonium tails with cucurbit[8]uril..

Self-assembled polymetallic square grids ([2 × 2] M4, [3 × 3] M9) and trigonal bipyramidal clusters (M5)—structural and magnetic properties. (2006)
Journal Article

New self-assembled grids and clusters are reported, with square [2 × 2] M4 (M = Mn(II)4, Cu(II)4), trigonal-bipyramidal Mn(II)5, and square [3 × 3] M9 (M = Mn(II), Cu(II)) examples. These are based on a series of ditopic and tritopic hydrazone ligand... Read More about Self-assembled polymetallic square grids ([2 × 2] M4, [3 × 3] M9) and trigonal bipyramidal clusters (M5)—structural and magnetic properties..

Chelating N-pyrrolylphosphino-N-arylaldimine ligands : synthesis, ligand behaviour and applications in catalysis. (2006)
Journal Article

Two families of variously-substituted N-pyrrolylphosphino-N′-arylaldimine ligands, 2-(aryl–N[double bond, length as m-dash]CH)C4H3N–PR2 {3a–d R = Ph; 4a–d R = Pri2N}, have been prepared from the corresponding pyrrolylaldimines 2. The donor characteri... Read More about Chelating N-pyrrolylphosphino-N-arylaldimine ligands : synthesis, ligand behaviour and applications in catalysis..

N-(diphenylphosphinoyl)hydroxylamine. (2006)
Journal Article

The title compound, C12H12NO2P, is the first structurally studied phospho­rus hydroxy­lamine derivative. The N atom is pyramidal. In the crystal structure, hydrogen bonds link mol­ecules into double ribbons.

Palladium(I) carbonyl carboxylate clusters cyclo- Pd-2(mu-CO)(2)(mu-OCOR)(2) (n) (n=2 or 3) : structure and reactivity. (2006)
Journal Article

The interaction of palladium(+1) cluster Pd4(μ-CO)4(μ-OAc)4 with saturated and unsaturated carboxylic acids was studied. It was found, that the substitution of acetates groups on others carboxylates leads to the clusters with different nuclearity. Pa... Read More about Palladium(I) carbonyl carboxylate clusters cyclo- Pd-2(mu-CO)(2)(mu-OCOR)(2) (n) (n=2 or 3) : structure and reactivity..

Synthesis and characterisation of dimeric eight-coordinate lanthanide(III) complexes of a macrocyclic tribenzylphosphinate ligand. (2006)
Journal Article

The macrocyclic ligand 1,4,7,10-tetraazacyclododecane-1,4,7-triyl(methylenebenzyl-phosphinic acid) H3L3, has been prepared and its complexes with Eu, Gd and Tb(III) studied by NMR, relaxometry, luminescence and single crystal X-ray crystallography. I... Read More about Synthesis and characterisation of dimeric eight-coordinate lanthanide(III) complexes of a macrocyclic tribenzylphosphinate ligand..

Redox non-innocence of thioether macrocycles: Elucidation of the electronic structures of mononuclear complexes of gold(II) and silver(II) (2006)
Journal Article

The mononuclear +2 oxidation state metal complexes [Au([9]aneS3)2]2+ and [Ag([18]aneS6)]2+ have been synthesized and characterized crystallographically. The crystal structure of the Au(II) species [Au([9]aneS3)2](BF4)2 shows a Jahn−Teller tetragonall... Read More about Redox non-innocence of thioether macrocycles: Elucidation of the electronic structures of mononuclear complexes of gold(II) and silver(II).

Improved syntheses of bis(ethynyl)-para-carboranes, 1,12-(RC C)(2)-1,12-C2B10H10 and 1,10-(RC equivalent to C)(2)-1,10-C2B8H8 (R = H or Me3Si). (2006)
Journal Article

Copper-mediated cross-coupling reactions of the 12-vertex and 10-vertex para carboranes, 1,12-C2B10H12 and 1,10-C2B8H10, with trans-1-iodo-2-chloroethene gave the bis(trans-2-chloroethenyl) carboranes, 1,12-(ClCHdouble bond; length as m-dashCH)2-1,12... Read More about Improved syntheses of bis(ethynyl)-para-carboranes, 1,12-(RC C)(2)-1,12-C2B10H10 and 1,10-(RC equivalent to C)(2)-1,10-C2B8H8 (R = H or Me3Si)..

Synthesis and structure of an unusual di-rhodium diarylbutadiyne pi-complex featuring a mu-(1,2-eta(2)):(3,4-eta(2))-p-CF3C6H4-C C-C C-C6H4-p-CF3 moiety. (2006)
Journal Article

Reaction of the salt [Rh(PMe3)4]Cl (1) with p-F3C–C6H4–Ctriple bond; length of mdashC–Ctriple bond; length of mdashC–C6H4-p-CF3 (2) in THF gives a mixture of two related neutral π-bound diyne complexes of [Rh(PMe3)3Cl], each having two distinct CF3 r... Read More about Synthesis and structure of an unusual di-rhodium diarylbutadiyne pi-complex featuring a mu-(1,2-eta(2)):(3,4-eta(2))-p-CF3C6H4-C C-C C-C6H4-p-CF3 moiety..

On the role of the counter-ion in defining water structure and dynamics : order, sructure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes (2006)
Journal Article

The crystal structures of the hydrated salts of [Gd.DOTAM]3+ and its more hydrophobic derivative [Gd.2]3+, bearing 4 -phenylethyl groups, (both Gd and Yb salts) are reported and compared. The nature of the anion determines the degree of ordering in t... Read More about On the role of the counter-ion in defining water structure and dynamics : order, sructure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes.

Syntheses and Properties of Enantiomerically Pure Higher (n ≥ 7) [n−2]Triangulanedimethanols and σ-[n]Helicenes. (2006)
Journal Article

(P)-(+)-Hexaspiro[2.0.0.0. 0.0.2.1.1.1.1.1]pentadecane [(P)-17] as well as (M)-(−)- and (P)-(+)-octaspiro[2.0.0.0.0.0.0.0.2.1.1.1.1.1.1.1]nonadecanes [(M)- and (P)-25]—enantiomerically pure unbranched [7]- and [9]triangulanes—have been prepared start... Read More about Syntheses and Properties of Enantiomerically Pure Higher (n ≥ 7) [n−2]Triangulanedimethanols and σ-[n]Helicenes..

Synthesis of new mer,trans-rhodium(III) hydrido-bis(acetylide) complexes: Structure of mer,trans- (PMe3)(3)Rh(C equivalent to C-C6H4-4-NMe2)(2)H (2006)
Journal Article

Terminal alkynes (R–Ctriple bond; length of mdashC–H, R = 1-naphthyl, 9-anthryl, 4-Me2N–C6H4–, or the longer analogue, 4-(4-Me2N–C6H4–Ctriple bond; length of mdashC–)–C6H4–) react with [Rh(PMe3)4Me] at ambient temperature, with loss of methane and on... Read More about Synthesis of new mer,trans-rhodium(III) hydrido-bis(acetylide) complexes: Structure of mer,trans- (PMe3)(3)Rh(C equivalent to C-C6H4-4-NMe2)(2)H.

Synthesis and Structural Characterization of a Halide-Free Rhombohedral Silver-Alkynyl Cage Complex [Ag14(C2tBu)12][BF4]2. (2006)
Journal Article

The novel cationic complex [Ag14(C2tBu)12]2+ has been synthesized by four reactions: reaction of [Ag(C2tBu)]n and AgBF4 in acetone in a 6:1 mole ratio, that of HC≡CtBu and AgBF4 in water in the absence of a base, treatment of [AgC2tBu]n with HBF4 in... Read More about Synthesis and Structural Characterization of a Halide-Free Rhombohedral Silver-Alkynyl Cage Complex [Ag14(C2tBu)12][BF4]2..

Concise syntheses of tridentate PNE ligands and their coordination chemistry with palladium(II): a solution- and solid-state study (2006)
Journal Article

A straightforward methodology for the high-yielding synthesis of the di-functionalised phosphines {Ph2P(CH2)2NC4H8E, E = NMe (1), O (2), S (3)}via base-catalysed Michael addition is described. Reaction of the functionalised tertiary phosphines 1–3 wi... Read More about Concise syntheses of tridentate PNE ligands and their coordination chemistry with palladium(II): a solution- and solid-state study.

Photomagnetic properties of iron(II) spin crossover complexes of 2,6-dipyrazolylpyridine and 2,6-dipyrazolylpyrazine ligands. (2006)
Journal Article

The photomagnetic properties of the following iron(II) complexes have been investigated: [Fe(L1)2][BF4]2 (1), [Fe(L2)2][BF4]2 (2), [Fe(L2)2][ClO4]2 (3), [Fe(L3)2][BF4]2 (4), [Fe(L3)2][ClO4]2 (5) and [Fe(L4)2][ClO4]2 (6) (L1 = 2,6-di{pyrazol-1-yl}pyri... Read More about Photomagnetic properties of iron(II) spin crossover complexes of 2,6-dipyrazolylpyridine and 2,6-dipyrazolylpyrazine ligands..

Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4 '-bipyridine. (2006)
Journal Article

The 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetra­carboxylic acid (BTA) and 4,4'-bipyridine (BPY) have been studied using neutron diffraction at 215 and 20 K, respectively. BTA and BPY crystallize in a 1:1 ratio with 1.8 mol­ecules of water, viz. 4... Read More about Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4 '-bipyridine..

Arene-perfluoroarene interactions in crystal engineering. Part 14. 1 : 1 Complexes of octafluoronaphthalene with fluorene and 9,10-dihydrophenanthrene (2006)
Journal Article

The 1:1 molecular complexes of octafluoronaphthalene (OFN) with fluorene (1) and with 9,10-dihydrophenanthrene (2) were prepared by cocrystallization of the components and characterized by single-crystal X-ray diffraction. The structure of 1 can be d... Read More about Arene-perfluoroarene interactions in crystal engineering. Part 14. 1 : 1 Complexes of octafluoronaphthalene with fluorene and 9,10-dihydrophenanthrene.

Modular nanometer-scale structuring of gel fibres by sequential self-organization (2005)
Journal Article
Applegarth, L., Clark, N., Richardson, A., Parker, A., Radosavljevic-Evans, I., Goeta, A., …Steed, J. (2005). Modular nanometer-scale structuring of gel fibres by sequential self-organization. Chemical Communications, 5423-5425

Ag(I) and Cu(II) complexes of a series of simple bis( urea) ligands form soft metallogels. X-ray crystallographic results suggests that the gels' structure is based on hydrogen bonding to counter anions and thus suggests a route to tunable gel rheolo... Read More about Modular nanometer-scale structuring of gel fibres by sequential self-organization.

Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L (2005)
Journal Article

In the present paper we report the synthesis as well as the structural and vibrational characterisation of the HgL2Cl2 complex ( L = 3,5-dimethyl-1-thiocarboxamide). The crystal and molecular structures of both L and the HgL2Cl2 complex were determin... Read More about Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L.

Effects of ortho- and para-ring activation on the kinetics of S<sub>N</sub>Ar reactions of 1-chloro-2-nitro and 1-phenoxy-2-nitrobenzenes with aliphatic amines in acetonitrile (2005)
Journal Article

Rate constants are reported for reaction of 4-substituted 1-chloro-2,6-dinitrobenzenes 1, 6-substituted 1-chloro-2,4-dinitrobenzenes 2, and some of the corresponding 1-phenoxy derivatives, 3 and 4, with n-butylamine, pyrrolidine and piperidine in ace... Read More about Effects of ortho- and para-ring activation on the kinetics of S<sub>N</sub>Ar reactions of 1-chloro-2-nitro and 1-phenoxy-2-nitrobenzenes with aliphatic amines in acetonitrile.

Synthesis and structure of potential Lewis acid-Lewis base bifunctional catalysts: 2-N,N-diisopropylaminophenylboronate derivatives (2005)
Journal Article
Coghlan, S., Giles, R., Howard, J., Patrick, L., Probert, M., Smith, G., & Whiting, A. (2005). Synthesis and structure of potential Lewis acid-Lewis base bifunctional catalysts: 2-N,N-diisopropylaminophenylboronate derivatives. Journal of Organometallic Chemistry, 690(21-22), 4784-4793

Directed ortho-metallation is used to introduce a boron function into N,N-diisopropylbenzamide,. resulting in the formation of both borinate and boronate derivatives. N,N-Diisopropylbenzamide ortho-boronate pinacol ester can be reduced with sodium bo... Read More about Synthesis and structure of potential Lewis acid-Lewis base bifunctional catalysts: 2-N,N-diisopropylaminophenylboronate derivatives.

Electronic interactions in bridged bis(cluster) assemblies - a comparison of para-CB10H10C, para-C6H4 and C-4 bridges (2005)
Journal Article

The electrochemical response of bis-Co2C2(CO)(4)(mu-dppm) complexes featuring bridging para-CB10H10C (5) and para-C6H4 (6) moieties are similar, each exhibiting two oxidations separated by ca. 100 mV, and two reductions separated by 80 mV, evidencing... Read More about Electronic interactions in bridged bis(cluster) assemblies - a comparison of para-CB10H10C, para-C6H4 and C-4 bridges.

Tetrahydropyrido 3,4-b pyrazine scaffolds from pentafluoropyridine (2005)
Journal Article
Sandford, G., Slater, R., Yufit, D., Howard, J., & Vong, A. (2005). Tetrahydropyrido 3,4-b pyrazine scaffolds from pentafluoropyridine. Journal of Organic Chemistry, 70(18), 7208-7216. https://doi.org/10.1021/jo0508696

Representative polyfunctional tetrahydropyrido[3,4-b]pyrazine scaffolds have been synthesized very readily by a one-pot annelation reaction of pentafluoropyridine with appropriate diamines. The trifluorinated pyridopyrazine products react sequentiall... Read More about Tetrahydropyrido 3,4-b pyrazine scaffolds from pentafluoropyridine.

The synthesis, structure, reactivity and electrochemical properties of ruthenium complexes featuring cyanoacetylide ligands (2005)
Journal Article

The complex [Ru(CCCN)(dppe)Cp*] (1) is readily obtained (ca. 70%) from the sequential reaction of [Ru(CCH2)(dppe)Cp*]PF6 with nBuLi and phenyl cyanate. The complex behaves as a typical transition metal acetylide upon reaction with tetracyanoethene, a... Read More about The synthesis, structure, reactivity and electrochemical properties of ruthenium complexes featuring cyanoacetylide ligands.

The crystal structure of alpha-La2Mo2O9 and the structural origin of the oxide ion migration pathway (2005)
Journal Article
Evans, I., Howard, J., & Evans, J. (2005). The crystal structure of alpha-La2Mo2O9 and the structural origin of the oxide ion migration pathway. Chemistry of Materials, 17(16), 4074-4077. https://doi.org/10.1021/cm050049%2B

We describe for the first time the full 3D atomic structure of room-temperature alpha-La2Mo2O9. The material, despite its simple chemical formula, has a remarkable 312 crystallographically unique atoms and is thus one of the most complex oxide struct... Read More about The crystal structure of alpha-La2Mo2O9 and the structural origin of the oxide ion migration pathway.

Stereoselective chloro-deboronation reactions induced by substituted pyridine-iodine chloride complexes (2005)
Journal Article
Batsanov, A., Howard, J., Lightfoot, A., Twiddle, S., & Whiting, A. (2005). Stereoselective chloro-deboronation reactions induced by substituted pyridine-iodine chloride complexes. European Journal of Organic Chemistry, 1876-1883

A novel class of charge-transfer complexes based on iodine chloride and substituted pyridines, which possess a number of interesting and unique structural features, can be employed to bring about a stereocontrolled chloro-deboronation of certain viny... Read More about Stereoselective chloro-deboronation reactions induced by substituted pyridine-iodine chloride complexes.

Mo2P4O15 - the most complex oxide structure solved by single crystal methods? (2004)
Journal Article
Lister, S., Evans, I., Howard, J., Coelho, A., & Evans, J. (2004). Mo2P4O15 - the most complex oxide structure solved by single crystal methods?. Chemical Communications, 2540-2541

We report the crystal structure and phase transitions of Mo2P4O15 which, despite a simple chemical formula, has 441 crystallographically unique atoms in its asymmetric unit and thus has the most complex structure of any extended oxide reported to dat... Read More about Mo2P4O15 - the most complex oxide structure solved by single crystal methods?.

The R-1(2)(6) hydrogen-bonded synthon in neutral urea and metal-bound halide systems (2004)
Journal Article
Turner, D., Smith, B., Goeta, A., Evans, I., Tocher, D., Howard, J., & Steed, J. (2004). The R-1(2)(6) hydrogen-bonded synthon in neutral urea and metal-bound halide systems. CrystEngComm, 6, 633-641

The recurrence of the R-1(2)(6) motif between urea and metal bound halides is explored through studies in the CSD, including examples of the closely related thiourea and guanidine-based structures. A series of compounds containing the isomeric pyridy... Read More about The R-1(2)(6) hydrogen-bonded synthon in neutral urea and metal-bound halide systems.

Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans (2004)
Journal Article
Smith, C., Smith, P., Thomas, R., Robins, E., Collings, J., Dai, C., …Marder, T. (2004). Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans. Journal of materials chemistry, 14(3), 413-420. https://doi.org/10.1039/b314094f

The compounds 4-ROC6F4C[triple bond, length as m-dash]CPh (4) where R = Me (a), Et (b), Prn (c), Pri (d), Bun (e), n-C5H11 (f), PhCH2 (g), PhCH2CH2 (h), 4-MeC6H4 (i), 4-EtC6H4 (j) and menthyl (k), have been prepared by reaction of C6F5C[triple bond,... Read More about Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans.

A study of the thermal and light induced spin transition in FeL2 (BF4)(2) and FeL2 (ClO4)(2) L=2,6-di(3-methylpyrazol-1-yl)pyrazine (2004)
Journal Article
Money, V., Elhaik, J., Evans, I., Halcrow, M., & Howard, J. (2004). A study of the thermal and light induced spin transition in FeL2 (BF4)(2) and FeL2 (ClO4)(2) L=2,6-di(3-methylpyrazol-1-yl)pyrazine. Dalton Transactions, 43(1), 65-69. https://doi.org/10.1039/b311262b

The spin crossover compounds [FeL2](BF4)(2), L = 2,6-di(3-methylpyrazol-1-yl) pyrazine and [FeL2](ClO4)(2) have very unusual two stage spin transitions which are initially steep and then become more gradual. A detailed variable temperature single cry... Read More about A study of the thermal and light induced spin transition in FeL2 (BF4)(2) and FeL2 (ClO4)(2) L=2,6-di(3-methylpyrazol-1-yl)pyrazine.

Variable temperature neutron powder diffraction study to determine the magnetic interactions in Sr(2)LnRuO(6) (Ln = Ho and Tb) (2004)
Journal Article

Neutron powder diffraction has been used to study the two title compounds, Sr2HoRuO6 and Sr2TbRuO6, in order to determine the crystal and magnetic structures of the materials. Both materials have a distorted double perovskite structure and at tempera... Read More about Variable temperature neutron powder diffraction study to determine the magnetic interactions in Sr(2)LnRuO(6) (Ln = Ho and Tb).

Structural and NMR investigations of the ternary adducts of twenty α-amino acids and selected dipeptides with a chiral, diaqua-ytterbium complex (2004)
Journal Article
Dickins, R., Batsanov, A., Howard, J., Parker, D., Puschmann, H., & Salamano, S. (2004). Structural and NMR investigations of the ternary adducts of twenty α-amino acids and selected dipeptides with a chiral, diaqua-ytterbium complex. Dalton Transactions, 70-80. https://doi.org/10.1039/b311791j

A detailed investigation of the nature of the binding of each of the 20 common alpha-amino acids and various selected dipeptides to a chiral, diaqua-ytterbium complex in aqueous solution has been carried out. Analysis of the dipolar H-1 NMR paramagne... Read More about Structural and NMR investigations of the ternary adducts of twenty α-amino acids and selected dipeptides with a chiral, diaqua-ytterbium complex.

Isogentisin (1,3-dihydroxy-7-methoxyxanthone) (2004)
Journal Article
Evans, I., Howard, J., Savikin-Fodulovic, K., & Menkovic, N. (2004). Isogentisin (1,3-dihydroxy-7-methoxyxanthone). Acta crystallographica. Section B, Structural science, 60, O1557-O1559

The crystal structure of isogentisin, C14H10O5, a natural product isolated from Gentiana lutea, has been determined. The phenolic ring system is essentially planar and the displacement of the methoxy substituent from the mean molecular plane is very... Read More about Isogentisin (1,3-dihydroxy-7-methoxyxanthone).

Mechanistic studies on the formal aza-Diels-Alder reactions of N-aryl imines: evidence for the non-concertedness under Lewis-acid catalysed conditions (2004)
Journal Article
Hermitage, S., Howard, J., Jay, D., Pritchard, R., Probert, M., & Whiting, A. (2004). Mechanistic studies on the formal aza-Diels-Alder reactions of N-aryl imines: evidence for the non-concertedness under Lewis-acid catalysed conditions. Organic and Biomolecular Chemistry, 2(17), 2451-2460. https://doi.org/10.1039/b407293f

The reaction of a para-methoxyaniline, ethyl glyoxalate-derived imine with a series of dienes has resulted in products, which initially suggest the operation of different modes of aza-Diels-Alder reaction. However, a more likely explanation is that a... Read More about Mechanistic studies on the formal aza-Diels-Alder reactions of N-aryl imines: evidence for the non-concertedness under Lewis-acid catalysed conditions.

Exo-π-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10 (X = F, OH or NH2) and related anions (2004)
Journal Article
Boyd, L., Clegg, W., Copley, R., Davidson, M., Fox, M., Hibbert, T., …Wade, K. (2004). Exo-π-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10 (X = F, OH or NH2) and related anions. Dalton Transactions, 2004(17), 2786-2799. https://doi.org/10.1039/b406422d

The structures of derivatives of phenyl-ortho-carborane bearing on the second cage hypercarbon atom a pi-donor substituent (F, OH, O-, NH2, NH- and CH2-) were investigated by NMR, X-ray crystallography and computational studies. The molecular structu... Read More about Exo-π-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10 (X = F, OH or NH2) and related anions.

A modular, self-assembled, separated ion pair binding system (2004)
Journal Article
Turner, D., Spencer, E., Howard, J., Tocher, D., & Steed, J. (2004). A modular, self-assembled, separated ion pair binding system. Chemical Communications, 1352-1353

Assembly of a silver(I) complex of a simple pyridyl ligand containing a urea derivative is templated by nitrate; analogous complexes of Ag2SO4 and AgCF3SO3 exhibit radically different geometries.

Synthesis, characterization and crystal structure of a novel Ni(II) complex, Ni(L-H)(2) (L=3,5-dimethyl-1-thiocarboxamidopyrazole) (2004)
Journal Article

A new complex, Ni(L-H)(2), L = 3,5-dimethyl-1-thiocarboxamidopyrazole, has been synthesized and characterized by IR spectroscopy, magnetic and electrical measurements. Its crystal structure was solved from powder X-ray diffraction data. The compound... Read More about Synthesis, characterization and crystal structure of a novel Ni(II) complex, Ni(L-H)(2) (L=3,5-dimethyl-1-thiocarboxamidopyrazole).

Lewis acid-catalysed aza-Diels-Alder versus Mannich reactions of N-diethyl phosphoryl imino dienophiles with oxygenated dienes and application of a chiral lewis acid (2004)
Journal Article
Di Bari, L., Guillarme, S., Hermitage, S., Howard, J., Jay, D., Pescitelli, G., …Yufit, D. (2004). Lewis acid-catalysed aza-Diels-Alder versus Mannich reactions of N-diethyl phosphoryl imino dienophiles with oxygenated dienes and application of a chiral lewis acid. Synlett: Accounts and Rapid Communications in Synthetic Organic Chemistry, 708-710

N-Phosphoryl imines react with oxygenated dienes in the presence of Lewis acids to provide either the formal aza-Diels-Alder adduct, or the acyclic Mannich-type addition product, depending upon the catalyst and work up used, which is in agreement wit... Read More about Lewis acid-catalysed aza-Diels-Alder versus Mannich reactions of N-diethyl phosphoryl imino dienophiles with oxygenated dienes and application of a chiral lewis acid.

Two contrasting ethynyl hydroboration pathways in the formation of a novel tris-hydroboration product from reaction of dimesitylborane with 2,5-diethynylpyridine (2004)
Journal Article

Reaction of 2,5-diethynylpyridine with dimesitylborane, [(Mes)(2)BH](2) (Mes = mesityl = 2,4,6-Me3C6H2), gave the unexpected tris-hydroboration product 1-{(Mes)(2)B)-2-[Z-1-((Mes)(2)B)ethylidene]-5-[E-{(Mes)(2)B)vinyl]-1,2-d ihydropyridine, which has... Read More about Two contrasting ethynyl hydroboration pathways in the formation of a novel tris-hydroboration product from reaction of dimesitylborane with 2,5-diethynylpyridine.

The synthesis and molecular and crystal structures of 1-methyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12), 1-phenyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12) and 1-phenyl-2-benzoyl-1,2-dicarba-closo-dodecaborane(12) (2004)
Journal Article
Venkatasubramanian, U., Donohoe, D., Ellis, D., Giles, B., Macgregor, S., Robertson, S., …Wade, K. (2004). The synthesis and molecular and crystal structures of 1-methyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12), 1-phenyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12) and 1-phenyl-2-benzoyl-1,2-dicarba-closo-dodecaborane(12). Polyhedron, 23(4), 629-636

The structures of 1-Me-2-COOH-1,2-closo-C2B10H10 (1), 1-Ph-2-COOH-1,2-closo-C2B10H10 (2) and 1-Ph-2-COPh-1,2-closo-C2B10H10 (3) have been determined by X-ray crystallography. In 1 the orientation of the COOH group is defined by theta(COOH) = 65.0(2)(... Read More about The synthesis and molecular and crystal structures of 1-methyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12), 1-phenyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12) and 1-phenyl-2-benzoyl-1,2-dicarba-closo-dodecaborane(12).

An X-ray powder diffraction study of the spin-crossover transition and structure of bis (2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate (2004)
Journal Article
Money, V., Evans, I., Elhaik, J., Halcrow, M., & Howard, J. (2004). An X-ray powder diffraction study of the spin-crossover transition and structure of bis (2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate. Acta crystallographica. Section B, Structural science, 60, 41-45

The crystal structure of the iron(II) spin-crossover compound [Fe(C10H8N6)(2)](ClO4)(2) in the high-spin state has been solved from powder X-ray diffraction data using the DASH program and refined using Rietveld refinement. The thermal spin transitio... Read More about An X-ray powder diffraction study of the spin-crossover transition and structure of bis (2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate.

Crystal, Molecular and Electronic Structure of N,N'-diphenyl-N,N'-bis(2,4-dimethylphenyl)-(1,1'-biphenyl)-4,4'-diamine and the Corresponding Radical Cation (2004)
Journal Article
Low, P., Paterson, M., Puschmann, H., Goeta, A., Howard, J., Lambert, C., …Brown, B. (2004). Crystal, Molecular and Electronic Structure of N,N'-diphenyl-N,N'-bis(2,4-dimethylphenyl)-(1,1'-biphenyl)-4,4'-diamine and the Corresponding Radical Cation. Chemistry - A European Journal, 10(1), 83-91. https://doi.org/10.1002/chem.200305200

Oxidation of N,N'-diphenyl-N,N'-bis(3-methylphenyl)-(1,1'-biphenyl)-4,4'-diamine (TPD, 1a) and N,N'-diphenyl-N,N'-bis(2,4-dimethylphenyl)- (1,1'-biphenyl)-4,4'-diamine (1b) with SbCl5 affords the corresponding radical cations quantitatively. The crys... Read More about Crystal, Molecular and Electronic Structure of N,N'-diphenyl-N,N'-bis(2,4-dimethylphenyl)-(1,1'-biphenyl)-4,4'-diamine and the Corresponding Radical Cation.

Cyanoacetylenes and cyanoacetylides: versatile ligands in organometallic chemistry (2003)
Journal Article
Cordiner, R., Corcoran, D., Yufit, D., Goeta, A., Howard, J., & Low, P. (2003). Cyanoacetylenes and cyanoacetylides: versatile ligands in organometallic chemistry. Dalton Transactions, 18, 3541-3549. https://doi.org/10.1039/b306089f

The nitrile like lone pair of the cyanoacetylene PhCequivalent toCCequivalent toN (1) has been found to coordinate readily to the Ru(PPh3)(2)Cp fragment, to give [Ru(Nequivalent toCCequivalent toCPh)(PPh3)(2)Cp]PF6 (2) which may be considered its an... Read More about Cyanoacetylenes and cyanoacetylides: versatile ligands in organometallic chemistry.

Big macrocyclic assemblies of carboranes (big MACs): synthesis and crystal structure of a macrocyclic assembly of four carboranes containing alternate ortho- and meta-carborane icosahedra linked by para-phenylene units. (2003)
Journal Article
Fox, M., Howard, J., MacBride, J., Mackinnon, A., & Wade, K. (2003). Big macrocyclic assemblies of carboranes (big MACs): synthesis and crystal structure of a macrocyclic assembly of four carboranes containing alternate ortho- and meta-carborane icosahedra linked by para-phenylene units. Journal of Organometallic Chemistry, 680(1-2), 155-164. https://doi.org/10.1016/s0022-328x%2803%2900313-9

The macrocyclic compound, [1,2-C2B10H10-1,4-C6H4-1,7-C2B10H10-1,4-C6H4](2) (5)-a novel cyclooctaphane, was prepared by condensation of the C,C'-dicopper(l) derivative of meta-carborane with 1,2-bis(4-iodophenyl)-ortho-carborane. The X-ray crystal str... Read More about Big macrocyclic assemblies of carboranes (big MACs): synthesis and crystal structure of a macrocyclic assembly of four carboranes containing alternate ortho- and meta-carborane icosahedra linked by para-phenylene units..

Dimesitylborane monomer-dimer equilibrium in solution, and the solid-state structure of the dimer by single crystal neutron and X-ray diffraction. (2003)
Journal Article
Entwistle, C., Marder, T., Smith, P., Howard, J., Fox, M., & Mason, S. (2003). Dimesitylborane monomer-dimer equilibrium in solution, and the solid-state structure of the dimer by single crystal neutron and X-ray diffraction. Journal of Organometallic Chemistry, 680(1-2), 165-172. https://doi.org/10.1016/s0022-328x%2803%2900316-4

Dimesitylborane dimer has been shown to exist in equilibrium with dimesitylborane monomer in Solution. This equilibrium has been investigated by variable concentration and variable temperature multinuclear NMR spectroscopy and values for the dissocia... Read More about Dimesitylborane monomer-dimer equilibrium in solution, and the solid-state structure of the dimer by single crystal neutron and X-ray diffraction..

Synthesis and structure of potential Lewis acid-Lewis base bifunctional catalysts: 1-N,N-dimethylamino-8-borononaphthalene derivatives (2003)
Journal Article

A new series of boronate-amine substituted potential bifunctional catalysts have been prepared by directed lithiation of 1-N,N-dimethylnaphthalene, followed by reaction borate esters. Both diisopropyl and pincacol ester derivatives of the resulting b... Read More about Synthesis and structure of potential Lewis acid-Lewis base bifunctional catalysts: 1-N,N-dimethylamino-8-borononaphthalene derivatives.

Variable temperature in situ X-ray diffraction study of mechanically activated synthesis of calcium titanate, CaTiO3 (2003)
Journal Article
Evans, I., Howard, J., Sreckovic, T., & Ristic, M. (2003). Variable temperature in situ X-ray diffraction study of mechanically activated synthesis of calcium titanate, CaTiO3. Materials Research Bulletin, 38(7), 1203-1213

The effect of mechanical activation on formation of calcium titanate (CaTiO3) from calcined mixtures of CaCO3 and TiO2 was studied by monitoring the course of this solid-state reaction by variable temperature in situ X-ray diffraction (XRD) experimen... Read More about Variable temperature in situ X-ray diffraction study of mechanically activated synthesis of calcium titanate, CaTiO3.

Synthesis and crystal structure of an assembly of three ortho-carborane cages linked via para-phenylene units: effect of aryl orientation on cage C-C bond lengths in C-aryl-ortho-carboranes (2003)
Journal Article
Alekseyeva, E., Fox, M., Howard, J., MacBride, J., & Wade, K. (2003). Synthesis and crystal structure of an assembly of three ortho-carborane cages linked via para-phenylene units: effect of aryl orientation on cage C-C bond lengths in C-aryl-ortho-carboranes. Applied Organometallic Chemistry, 17(6-7), 499-508. https://doi.org/10.1002/aoc.467

The synthesis and crystal and molecular structure are described Of (C2B10H11)C6H4(C2B10H10)C6H4 (C2B10H11) (4), an acyclic assembly of three ortho-carborane units connected through their carbon atoms by two para-phenylene units. For this compound, an... Read More about Synthesis and crystal structure of an assembly of three ortho-carborane cages linked via para-phenylene units: effect of aryl orientation on cage C-C bond lengths in C-aryl-ortho-carboranes.

Crystal and magnetic structures of A(2)YRu(1-x)Cu(x)O(6) with A = Sr, Ba and x=0.05 to 0.15. (2003)
Journal Article
Parkinson, N., Hatton, P., Howard, J., Ritter, C., Chien, F., & Wu, M. (2003). Crystal and magnetic structures of A(2)YRu(1-x)Cu(x)O(6) with A = Sr, Ba and x=0.05 to 0.15. Journal of materials chemistry, 13(6), 1468-1474. https://doi.org/10.1039/b212123a

A series of mixed ruthenium–copper oxides of general formulae A2YRu1−xCuxO6 with A = Sr, Ba and x = 0.05 to 0.15 were prepared by high temperature synthesis. Electrical and magnetic measurements confirmed the samples were superconducting. Variable te... Read More about Crystal and magnetic structures of A(2)YRu(1-x)Cu(x)O(6) with A = Sr, Ba and x=0.05 to 0.15..

9,12-Di­iodo-1,2-dicarba-closo-dodecaborane(12) (2003)
Journal Article

The title compound, C2H10B10I2, has a pseudo-icosahedral cluster geometry. The crystal structure features an intermole­cular C-H...I-B hydrogen bond with a normalized H...I distance of 3.00 Å.

Intra- and inter-molecular carboranyl C-H center dot center dot center dot N hydrogen bonds in pyridyl-containing ortho-carboranes (2003)
Journal Article

Four C-substituted derivatives of ortho-carborane, 1-R-1,2-C2B10H11, where R = 2'-pyridyl (1), 2'-picolyl (2), 5'-bromo-2'-pyridyl (3) or 3'-pyridyl (4) have been prepared using adaptations of standard procedures, and structurally characterised by si... Read More about Intra- and inter-molecular carboranyl C-H center dot center dot center dot N hydrogen bonds in pyridyl-containing ortho-carboranes.

Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons (2002)
Journal Article

A series of 1:1 complexes of hexafluorobenzene (HFB) with naphthalene, anthracene, phenanthrene, pyrene and triphenylene were prepared and their X-ray crystal structures determined at low temperatures. Each structure contains infinite mixed stacks of... Read More about Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons.

Structural, luminescence, and NMR studies of the reversible binding of acetate, lactate, citrate, and selected amino acids to chiral diaqua ytterbium, gadolinium, and europium complexes (2002)
Journal Article

The nature of the ternary complexes formed in aqueous media at ambient pH on reversible binding of acetate, lactate, citrate, and selected amino acids and peptides to chiral diaqua europium, gadolinium, or ytterbium cationic complexes has been examin... Read More about Structural, luminescence, and NMR studies of the reversible binding of acetate, lactate, citrate, and selected amino acids to chiral diaqua ytterbium, gadolinium, and europium complexes.

Synthesis, crystal structure, and oxide ion conductivity in Bi4.6Ca1.1VO10.5 (2002)
Journal Article
Evans, I., Tao, S., Irvine, J., & Howard, J. (2002). Synthesis, crystal structure, and oxide ion conductivity in Bi4.6Ca1.1VO10.5. Chemistry of Materials, 14(9), 3700-3704

A novel bismuth calcium vanadate, Bi4.6Ca1.1VO10.5, has been synthesized. Its crystal p structure has been determined by synchrotron X-ray diffraction. The compound crystallizes in orthorhombic space group Pnnm, with cell parameters a = 11.930(2) (A)... Read More about Synthesis, crystal structure, and oxide ion conductivity in Bi4.6Ca1.1VO10.5.

Electron distribution and molecular motion in crystalline benzene: An accurate experimental study combining CCD X-ray data on C₆H₆ with multitemperature neutron-diffraction results on C₆D₆ (2002)
Journal Article

The electronic properties of the benzene molecule, for example its quadrupole moment and the electric field gradients (EFG's) at the H nuclei, are of fundamental importance in theoretical and experimental chemistry. With this in mind, single-crystal... Read More about Electron distribution and molecular motion in crystalline benzene: An accurate experimental study combining CCD X-ray data on C₆H₆ with multitemperature neutron-diffraction results on C₆D₆.

Protonation and subsequent intramolecular hydrogen bonding as a method to control chain structure and tune luminescence in heteroatomic conjugated polymers (2002)
Journal Article

We report the effects of protonation on the structural and spectroscopic properties of 1,4-dimethoxy-2,5-bis(2-pyridyl)benzene (9) and the related AB coploymer poly{2,5-pyridylene-co-1,4-[2,5- bis(2-ethylhexyloxy)]phenylene} (7). X-ray crystallograph... Read More about Protonation and subsequent intramolecular hydrogen bonding as a method to control chain structure and tune luminescence in heteroatomic conjugated polymers.

A convenient cyanide-free 'one-pot' synthesis of nido-Me₃N-7-CB₁₀H₁₂ and nido-7-CB₁₀H₁₃ (2002)
Journal Article
Batsanov, A., Fox, M., Goeta, A., Howard, J., Hughes, A., & Malget, J. (2002). A convenient cyanide-free 'one-pot' synthesis of nido-Me₃N-7-CB₁₀H₁₂ and nido-7-CB₁₀H₁₃. Dalton Transactions, 2624-2631. https://doi.org/10.1039/b200930g

Reaction of nido-(BuH2N)-Bu-t-7-CB10H12 with Na2CO3 and (MeO)(2)SO2 in THF results in mono-methylation to give nido-(BuMeHN)-Bu-t-7-CB10H12, whilst prolonged reaction at elevated temperatures results in a quantitative yield of the trimethyl derivativ... Read More about A convenient cyanide-free 'one-pot' synthesis of nido-Me₃N-7-CB₁₀H₁₂ and nido-7-CB₁₀H₁₃.

Supramolecular architecture of two charge-transfer complexes based on 2,7-(X,X)-4,5-dinitro-9-dicyanomethylenefluorenes (X=NO2 or CN) and tetrathiafulvalene (2002)
Journal Article

The crystal packings of two charge-transfer complexes based on tetrathiafulvalene and substituted fluorenes-2,4,5,7-tetranitro-9-dicyanomethylenefluorene (in complex 1) or 2,7-dicyano-4,5-dinitro-9-dicyanomethylenefluorene (in complex II)-are analyze... Read More about Supramolecular architecture of two charge-transfer complexes based on 2,7-(X,X)-4,5-dinitro-9-dicyanomethylenefluorenes (X=NO2 or CN) and tetrathiafulvalene.

Charge-density study of the nonlinear optical precursor DED-TCNQ at 20 K (2002)
Journal Article
Cole, J., Copley, R., McIntyre, G., Howard, J., Szablewski, M., & Cross, G. (2002). Charge-density study of the nonlinear optical precursor DED-TCNQ at 20 K. Physical review B, 65(12), https://doi.org/10.1103/physrevb.65.125107

A charge-density study of the nonlinear-optical (NLO) precursor {4-[bis(diethylamino)-methylium] phenyl}dicyanomethanide (DED-TCNQ), space group P21/c, a=11.174(2)Å; b=12.859(2)Å; c=12.486(2)Å; β=112.00(1)°, is presented. The results derive from a su... Read More about Charge-density study of the nonlinear optical precursor DED-TCNQ at 20 K.

p-Tolylsulfonyl cyanide (2002)
Journal Article
Jay, D., Whiting, A., Yufit, D., Howard, J., & Hermitage, S. (2002). p-Tolylsulfonyl cyanide. Acta crystallographica. Section B, Structural science, 58, o191-o193

The first crystal structure of a sulfonyl cyanide, C8H7NO2S, has been determined. The molecule has an unusual bond-length distribution, with a very long S-Csp bond [1.772 (2) Angstrom] and a short S-Csp(2) bond [1.7368 (17) Angstrom].

Phosphine promoted substituent redistribution reactions of B- chlorocatechol borane: Molecular structures of ClBcat, BrBcat and L center dot ClBcat (cat=1,2-O2C6H4; L = PMe3, PEt3, PBu3t, PCy3, NEt3) (2001)
Journal Article
Coapes, R., Souza, F., Fox, M., Batsanov, A., Goeta, A., Yufit, D., …Marder, T. (2001). Phosphine promoted substituent redistribution reactions of B- chlorocatechol borane: Molecular structures of ClBcat, BrBcat and L center dot ClBcat (cat=1,2-O2C6H4; L = PMe3, PEt3, PBu3t, PCy3, NEt3). Dalton Transactions, 1201-1209

In order to evaluate the potential for side reactions when using B-chlorocatechol borane (ClBcat) in stoichiometric or catalytic transformations involving metal phosphine complexes, we examined the interaction between ClBcat and a series of PR3 compo... Read More about Phosphine promoted substituent redistribution reactions of B- chlorocatechol borane: Molecular structures of ClBcat, BrBcat and L center dot ClBcat (cat=1,2-O2C6H4; L = PMe3, PEt3, PBu3t, PCy3, NEt3).

Arene-perfluoroarene interactions in crystal engineering. Part 3. Single-crystal structures of 1 : 1 complexes of octafluoronaphthalene with fused-ring polyaromatic hydrocarbons (2001)
Journal Article
Collings, J., Roscoe, K., Thomas, R., Batsanov, A., Stimson, L., Howard, J., & Marder, T. (2001). Arene-perfluoroarene interactions in crystal engineering. Part 3. Single-crystal structures of 1 : 1 complexes of octafluoronaphthalene with fused-ring polyaromatic hydrocarbons. New Journal of Chemistry, 25(11), 1410-1417. https://doi.org/10.1039/b105502j

Molecular complexes of 1:1 stoichiometry of octafluoronaphthalene (OFN) with the polyaromatic hydrocarbons anthracene, phenanthrene, pyrene and triphenylene have been prepared, and their single-crystal X-ray structures determined at 120 K. All of the... Read More about Arene-perfluoroarene interactions in crystal engineering. Part 3. Single-crystal structures of 1 : 1 complexes of octafluoronaphthalene with fused-ring polyaromatic hydrocarbons.

Synthesis and crystal engineering of new halogenated tetrathiafulvalene (TTF) derivatives and their charge transfer complexes and radical ion salts (2001)
Journal Article
Batsanov, A., Bryce, M., Chesney, A., Howard, J., John, D., Moore, A., …Cuello, A. (2001). Synthesis and crystal engineering of new halogenated tetrathiafulvalene (TTF) derivatives and their charge transfer complexes and radical ion salts. Journal of materials chemistry, 11(9), 2181-2191

Efficient syntheses are reported for tetraiodotetrathiafulvalene 2, 4-iodo-5-methyl-4',5'- bis(methylsulfanyl)TTF 3, and 4-iodo-4',5'- bis(methylsulfanyl)TTF 4 by iodination, using perfluorohexyl iodide, of lithiated derivatives of the corresponding... Read More about Synthesis and crystal engineering of new halogenated tetrathiafulvalene (TTF) derivatives and their charge transfer complexes and radical ion salts.

Cocrystals of 2-(2,4,5,7-tetranitrofluoren-9- ylidene)propanedinitrile and 2,4,5,7-tetranitrofluoren-9-one with chlorobenzene (2001)
Journal Article
Batsanov, A., Perepichka, I., Bryce, M., & Howard, J. (2001). Cocrystals of 2-(2,4,5,7-tetranitrofluoren-9- ylidene)propanedinitrile and 2,4,5,7-tetranitrofluoren-9-one with chlorobenzene. Acta crystallographica. Section C, Crystal structure communications, 57, 1299-1302

Crystallization of 2,4,5,7-tetranitro-9- (dicyanomethylene)fluorene [DTeF; systematic name: 2-(2,4,5,7- tetranitro-fluorene-9-ylidene)propanedinitrile] and 2,4,5,7- tetranitrofluoren-9-one (TeNF) from chlorobenzene in the presence of pi -donor compou... Read More about Cocrystals of 2-(2,4,5,7-tetranitrofluoren-9- ylidene)propanedinitrile and 2,4,5,7-tetranitrofluoren-9-one with chlorobenzene.

Electrochemical evidence for electronic interactions through the para-carborane skeleton in the novel tricluster [{Co2C2(SiMe3)(CO)4(dppm)}2(μ-CB10H10C)] (2001)
Journal Article
Fox, M., Paterson, M., Nervi, C., Galeotti, F., Puschmann, H., Howard, J., & Low, P. (2001). Electrochemical evidence for electronic interactions through the para-carborane skeleton in the novel tricluster [{Co2C2(SiMe3)(CO)4(dppm)}2(μ-CB10H10C)]. Chemical Communications, 2001(17), 1610-1611. https://doi.org/10.1039/b104307m

The electrochemical properties of the title compound reveal electronic interactions between two dicobalt-dicarbon clusters via a 1,12-para-carborane cage.

Role of the hydrogen bonds in nitroanilines aggregation: Charge density study of 2-methyl-5-nitroaniline (2001)
Journal Article

The electron charge distribution of 2-Methyl-5-nitroaniline has been studied from high-resolution singlecrystal X-ray data at 100 K, and ab initio calculations which include X-ray structure factors computed from a superposition of ab initio molecular... Read More about Role of the hydrogen bonds in nitroanilines aggregation: Charge density study of 2-methyl-5-nitroaniline.

Trialkyltetrathiafulvalene-sigma-tetracyanoanthraquinodimethane (R3TTF-sigma-TCNAQ) diads: Synthesis, intramolecular charge- transfer properties, and X-ray crystal structure (2001)
Journal Article

We report the use of the electron-donating 4,5-dipentyl-4'- methyl-TTF (TTF = tetrathiafulvalene) moiety in combination with the electron acceptor 11,11,12,12- tetracyanoanthraquinodimethane (TCNAQ) unit in the novel D- sigma -A diad molecules 11, 17... Read More about Trialkyltetrathiafulvalene-sigma-tetracyanoanthraquinodimethane (R3TTF-sigma-TCNAQ) diads: Synthesis, intramolecular charge- transfer properties, and X-ray crystal structure.

New molecular complexes of fullerenes C-60 and C-70 with tetraphenylporphyrins M(tpp) , in which M = H-2, Mn, Co, Cu, Zn, and FeCl (2001)
Journal Article

New molecular complexes of fullerenes C-60 and C-70 with tetraphenyl-porphyrins [M(tpp)] in which M = H-2, Mn-II, Co-II, Cu-II, Zn-II and (FeCl)-Cl-III, have been synthesised. Crystal structures of two C-60 complexes with H2TPP, which differ only in... Read More about New molecular complexes of fullerenes C-60 and C-70 with tetraphenylporphyrins M(tpp) , in which M = H-2, Mn, Co, Cu, Zn, and FeCl.

Synthesis of conjugated tetrathiafulvalene (TTF)-pi-acceptor molecules - Intramolecular charge transfer and nonlinear optical properties (2001)
Journal Article
Bryce, M., Green, A., Moore, A., Perepichka, D., Batsanov, A., Howard, J., …Villacampa, B. (2001). Synthesis of conjugated tetrathiafulvalene (TTF)-pi-acceptor molecules - Intramolecular charge transfer and nonlinear optical properties. European Journal of Organic Chemistry, 1927-1935

We have synthesised new conjugated donor-pi -acceptor (D-pi -A) chromophores 7, 9, and 12-15 in which monosubstituted tetrathiafulvalene (TTF) and trimethyl-TTF units are the donor moieties, connected by ethylenic bridges to electron-deficient benzen... Read More about Synthesis of conjugated tetrathiafulvalene (TTF)-pi-acceptor molecules - Intramolecular charge transfer and nonlinear optical properties.

Molecular saddles. 7. New 9,10-bis(1,3-dithiol-2-ylidene)-9,10- dihydroanthracene cyclophanes: Synthesis, redox properties, and X-ray crystal structures of neutral species and a dication salt (2001)
Journal Article

We report the synthesis of cyclophanes 18-20 by ester-forming macrocyclization reactions of diols 15 and 16 with 1,4- benzenedicarbonyl chloride. Compounds 18 and 19 display a two- electron, quasireversible oxidation wave in the cyclic voltammogram t... Read More about Molecular saddles. 7. New 9,10-bis(1,3-dithiol-2-ylidene)-9,10- dihydroanthracene cyclophanes: Synthesis, redox properties, and X-ray crystal structures of neutral species and a dication salt.

An efficient pyridine- and oxadiazole-containing hole-blocking material far organic light-emitting diodes: Synthesis, crystal structure, and device performance (2001)
Journal Article

In this paper, we focus on the synthesis and structure of the new bis(1,3,4-oxadiazole) system 2,5-bis[2-(4-tert- butylphenyl)-1,3,4-oxadiazol-5-yl]pyridine (PDPyDP). We have fabricated light-emitting diodes (LEDs) using poly[2-methoxy-5- (2-ethylhex... Read More about An efficient pyridine- and oxadiazole-containing hole-blocking material far organic light-emitting diodes: Synthesis, crystal structure, and device performance.

Synthesis, crystal structure and electrochemistry of a new bimetallic nickel dithiolene complex (NBu4+)(2){C2S4 NiS2C2S2(CO) (2)}(2-). A precursor for molecular conductors (2001)
Journal Article

The bimetallic complex (NBu4+)(2){C2S4[NiS2C2S2(CO)](2)}(2-) has been prepared and its X-ray crystal structure has been determined. The anions are packed in layers parallel to the crystallographic (0 1 0) plane and are intermingled with parallel laye... Read More about Synthesis, crystal structure and electrochemistry of a new bimetallic nickel dithiolene complex (NBu4+)(2){C2S4 NiS2C2S2(CO) (2)}(2-). A precursor for molecular conductors.

Molecular saddles, 3. Hydroxymethyl-functionalised 9,10- bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene pi-electron donors as synthetic intermediates for supramolecular structures (2001)
Journal Article
Godbert, N., Bryce, M., Dahaoui, S., Batsanov, A., Howard, J., & Hazendonk, P. (2001). Molecular saddles, 3. Hydroxymethyl-functionalised 9,10- bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene pi-electron donors as synthetic intermediates for supramolecular structures. European Journal of Organic Chemistry, 749-757

The synthesis of new derivatives of 9,10-bis(1,3-dithiol-2- ylidene)-9,10-dihydroanthracene is reported. H-1 NMR studies on compound 4 are consistent with two conformers of the saddle- shaped molecule which interconvert by a boat-boat flipping of the... Read More about Molecular saddles, 3. Hydroxymethyl-functionalised 9,10- bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene pi-electron donors as synthetic intermediates for supramolecular structures.

The molecular structure of (PSH+)(nido-7,8-C2B9H12-) determined by neutron diffraction (PS = proton sponge, 1,8- bis(dimethylamino)naphthalene) (2001)
Journal Article
Fox, M., Goeta, A., Howard, J., Hughes, A., Johnson, A., Keen, D., …Wilson, C. (2001). The molecular structure of (PSH+)(nido-7,8-C2B9H12-) determined by neutron diffraction (PS = proton sponge, 1,8- bis(dimethylamino)naphthalene). Inorganic Chemistry, 40(1), 173-+

A neutron diffraction study of the salt (PSH+)(nido-7 8- C2B9H12-) reveals the unsymmetrically bridging site of the endo hydrogen in the carborane anion. This is the first neutron diffraction structure determination of a cluster borane or carborane c... Read More about The molecular structure of (PSH+)(nido-7,8-C2B9H12-) determined by neutron diffraction (PS = proton sponge, 1,8- bis(dimethylamino)naphthalene).

Trimethyltetrathiafulvalene bearing an N-methylpyridinium substituent: Synthesis, crystal structures, and charge transfer properties (2001)
Journal Article

The synthesis of 4,4',5-trimethyl-5'-(4-pyridyl)tetrathiafulva- lene (3), has been accomplished by reaction of the stannylated precursor 2 with 4-bromopyridine. Alkylation of 3 affords the N-methylpyridinium salt 4 which displays intramolecular charg... Read More about Trimethyltetrathiafulvalene bearing an N-methylpyridinium substituent: Synthesis, crystal structures, and charge transfer properties.