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Unusual variations in the incidence of Z ' > 1 in oxo-anion structures (2006)
Journal Article
Anderson, K., Goeta, A., Hancock, K., & Steed, J. (2006). Unusual variations in the incidence of Z ' > 1 in oxo-anion structures. Chemical Communications, 2006(20), 2138-2140. https://doi.org/10.1039/b602492k

A series of Cambridge Structural Database studies show that ionic species generally form low Z′ structures, even in those cases where charge assisted hydrogen bonding is a key feature, e.g. oxo-anion complexes. By introducing a competing π–π stacking... Read More about Unusual variations in the incidence of Z ' > 1 in oxo-anion structures.

When Z '=2 is better than Z '=1-supramolecular centrosymmetric hydrogen-bonded dimers in chiral systems (2006)
Journal Article
Anderson, K., Afarinkia, K., Yu, H., Goeta, A., & Steed, J. (2006). When Z '=2 is better than Z '=1-supramolecular centrosymmetric hydrogen-bonded dimers in chiral systems. Crystal Growth and Design, 6(9), 2109-2113. https://doi.org/10.1021/cg0603265

High Z‘ structures can be engineered by combining a molecule with one (or more) resolved chiral center(s) with a strongly directional supramolecular synthon with a preference for centrosymmetry because, in order to preserve the dimer motif, one or mo... Read More about When Z '=2 is better than Z '=1-supramolecular centrosymmetric hydrogen-bonded dimers in chiral systems.

2-(4-Chloroanilino)- and 2-(4-methoxyanilino)-1,2-diphenyl-ethanone (2006)
Journal Article
Batsanov, A., Goeta, A., Howard, J., Soto, B., & Au-Alvarez, O. (2006). 2-(4-Chloroanilino)- and 2-(4-methoxyanilino)-1,2-diphenyl-ethanone. Acta crystallographica. Section C, Crystal structure communications, 62(5), o304-o306. https://doi.org/10.1107/s0108270106012881

The title compounds, C20H16ClNO and C21H19NO2, adopt syn orientations of the C=O and N-H bonds but, like their analogues, form no strong inter­molecular hydrogen bonds.

Crystal engineering with ethynylbenzenes Part 2. Structures of 4-trimethylsilylethynyl-N,N-dimethylaniline, and 4-ethynyl-N,N-dimethylaniline with Z '=12 and a single-crystal to single-crystal phase transition at 122.5 +/- 2 K (2006)
Journal Article
Batsanov, A., Collings, J., Ward, R., Goeta, A., Porres, L., Beeby, A., …Marder, T. (2006). Crystal engineering with ethynylbenzenes Part 2. Structures of 4-trimethylsilylethynyl-N,N-dimethylaniline, and 4-ethynyl-N,N-dimethylaniline with Z '=12 and a single-crystal to single-crystal phase transition at 122.5 +/- 2 K. CrystEngComm, 8, 622-628. https://doi.org/10.1039/b606327f

The crystal and molecular structures of 4-ethynyl-N,N-dimethylaniline (1), and 4-(trimethylsilylethynyl)-N,N-dimethylaniline (2), have been obtained from X-ray diffraction data. Crystals of 1 exhibit a phase transition at 122.5 ± 2 K. Both polymorphs... Read More about Crystal engineering with ethynylbenzenes Part 2. Structures of 4-trimethylsilylethynyl-N,N-dimethylaniline, and 4-ethynyl-N,N-dimethylaniline with Z '=12 and a single-crystal to single-crystal phase transition at 122.5 +/- 2 K.

Helical or polar guest-dependent Z‘ = 1.5 or Z‘ = 2 forms of a sterically hindered bis(urea) clathrate. (2006)
Journal Article
Todd, A., Anderson, K., Byrne, P., Goeta, A., & Steed, J. (2006). Helical or polar guest-dependent Z‘ = 1.5 or Z‘ = 2 forms of a sterically hindered bis(urea) clathrate. Crystal Growth and Design, 6(8), 1750-1752. https://doi.org/10.1021/cg060318o

A sterically hindered bis(pyridylurea) species forms clathrates with water, methanol, and ethanol, all exhibiting unusual polar structures with Z‘ > 1. This crystal packing is due to the hindered geometry about the urea oxygen acceptor atoms.

Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes. (2006)
Journal Article
Fox, M., Cameron, A., Low, P., Paterson, M., Batsanov, A., Goeta, A., …Schirlin, J. (2006). Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes. Dalton Transactions, 29, 3544-3560. https://doi.org/10.1039/b517538k

A high-yield preparation of the C-monoethynyl para-carborane, 1-Me3SiC[triple bond, length as m-dash]C-1,12-C2B10H11, from C-monocopper para-carborane and 1-bromo-2-(trimethylsilyl)ethyne, BrC[triple bond, length as m-dash]CSiMe3 is reported. The low... Read More about Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes..

Anion binding by Ag(I) complexes of urea-substituted pyridyl ligands (2005)
Journal Article
Turner, D., Smith, B., Spencer, E., Goeta, A., Evans, I., Tocher, D., …Steed, J. (2005). Anion binding by Ag(I) complexes of urea-substituted pyridyl ligands. New Journal of Chemistry, 29(1), 90-98

A series of Ag(I) complexes of ureidopyridyl ligands 1 and 2 have been prepared from oxo-anion salts. In all cases the new materials contain the AgL2+ cation interacting with oxo-anions via the urea moiety. The complexes containing the para ligand 2:... Read More about Anion binding by Ag(I) complexes of urea-substituted pyridyl ligands.

Cooperative hydrogen-bonding effects in a water square: A single-crystal neutron and partial atomic charges and hardness analysis study (2005)
Journal Article
Turner, D., Henry, M., Wilkinson, C., McIntyre, G., Mason, S., Goeta, A., & Steed, J. (2005). Cooperative hydrogen-bonding effects in a water square: A single-crystal neutron and partial atomic charges and hardness analysis study. Journal of the American Chemical Society, 127(31), 11063-11074. https://doi.org/10.1021/ja052081a

Four isomorphous complexes of formula [M(L)(4)(H2O)(2)]SO(4)center dot 2H(2)O (M = CO, 1a; Ni, 1b; Cu, 1c; Zn, 1d) have been isolated and characterized by single-crystal X-ray diffraction and neutron diffraction using the quasi-Laue diffractometer VI... Read More about Cooperative hydrogen-bonding effects in a water square: A single-crystal neutron and partial atomic charges and hardness analysis study.

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.

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.

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
Burgi, H., Capelli, S., Goeta, A., Howard, J., Spackman, M., & Yufit, D. (2002). 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. Chemistry - A European Journal, 8(15), 3512-3521. https://doi.org/10.1002/1521-3765%2820020802%298%3A15%3C3512%3A%3Aaid-chem3512%3E3.0.co%3B2-z

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.

A convenient cyanide-free “one-pot” synthesis of nido-Me3N-7-CB10H12 and nido-7-CB10H13 (2002)
Journal Article
Batsanov, A. S., Fox, M. A., Goeta, A. E., Howard, J. A. K., Hughes, A. K., & Malget, J. M. (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-tBuH2N-7-CB10H12 with Na2CO3 and (MeO)2SO2 in THF results in mono-methylation to give nido-tBuMeHN-7-CB10H12, whilst prolonged reaction at elevated temperatures results in a quantitative yield of the trimethyl derivative nido-Me3N-7-... Read More about A convenient cyanide-free “one-pot” synthesis of nido-Me3N-7-CB10H12 and nido-7-CB10H13.

Role of the hydrogen bonds in nitroanilines aggregation: Charge density study of 2-methyl-5-nitroaniline (2001)
Journal Article
Ellena, J., Goeta, A., Howard, J., & Punte, G. (2001). Role of the hydrogen bonds in nitroanilines aggregation: Charge density study of 2-methyl-5-nitroaniline. The Journal of Physical Chemistry A, 105(38), 8696-8708. https://doi.org/10.1021/jp010688h

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.

An efficient pyridine- and oxadiazole-containing hole-blocking material far organic light-emitting diodes: Synthesis, crystal structure, and device performance (2001)
Journal Article
Wang, C., Jung, G., Hua, Y., Pearson, C., Bryce, M., Petty, M., …Howard, J. (2001). An efficient pyridine- and oxadiazole-containing hole-blocking material far organic light-emitting diodes: Synthesis, crystal structure, and device performance. Chemistry of Materials, 13(4), 1167-1173

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.

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. B., Souza, F. E. S., Fox, M. A., Batsanov, A. S., Goeta, A. E., Yufit, D. S., Leech, M., Howard, J. A. K., Scott, A. J., Clegg, W., & Marder, T. B. (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, 2001(8), 1201-1209. https://doi.org/10.1039/B010025K

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).

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).

Influence of hydrogen bonding on coordination polymer assembly
Journal Article
Applegarth, L., Goeta, A., & Steed, J. (online). Influence of hydrogen bonding on coordination polymer assembly. Chemical Communications, 2405-2406

An extended dipyridyl ligand (L-1) capable of hydrogen bonding with guest species via urea functionalities has been designed and synthesised. Assembly of a silver(I) coordination polymer of L-1 is dependent on the nature of the hydrogen bond acceptor... Read More about Influence of hydrogen bonding on coordination polymer assembly.

Modular nanometer-scale structuring of gel fibres by sequential self-organization
Journal Article
Applegarth, L., Clark, N., Richardson, A. C., Parker, A. D. M., Radosavljevic-Evans, I., Goeta, A. E., Howard, J. A. K., & Steed, J. W. (online). 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.