Correlation of optical and NMR spectral information with coordination variation for axially symmetric macrocyclic Eu(III) and Yb(III) complexes: axial donor polarisability determines ligand field and cation donor preference

Dickins, R.S.; Parker, D.; Bruce, J.I.; Tozer, D.J.

All Outputs (45)

Nonlocal density-functional description of exchange and correlation in silicon (2002)
Journal Article
Rushton, P., Tozer, D., & Clark, S. (2002). Nonlocal density-functional description of exchange and correlation in silicon. Physical review B, 65(23), Article 235203. https://doi.org/10.1103/physrevb.65.235203

Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials (2001)
Journal Article
Wilson, P., Bradley, T., & Tozer, D. (2001). Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials. The Journal of Chemical Physics, 115(20), 9233-9242. https://doi.org/10.1063/1.1412605

Multiplicative potentials, appropriate for adding to the non- multiplicative fractional orbital exchange term in the Kohn- Sham equations, are determined from correlated ab initio electron densities. The potentials are examined graphically and are us... Read More about Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials.

Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional (2001)
Journal Article
Rushton, P., Clark, S., & Tozer, D. (2001). Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional. Physical Review B, 63(11), Article 115206. https://doi.org/10.1103/physrevb.63.115206

We investigate the applicability of the semiempirical Hamprecht-Cohen-Tozer-Handy (HCTH) exchange-correlation functional, which was optimized by fitting to molecular systems, to the calculation of semiconductor lattice constants, bulk moduli, cohesiv... Read More about Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional.

Experimental assessment of lanthanide ion donor preference: spectroscopic and theoretical dissection of static charge and dynamic polarisation contributions to axial ligation in a C-4- symmetric chiral europium complex
Journal Article
Bruce, J., Parker, D., & Tozer, D. (online). Experimental assessment of lanthanide ion donor preference: spectroscopic and theoretical dissection of static charge and dynamic polarisation contributions to axial ligation in a C-4- symmetric chiral europium complex. Chemical Communications, 2250-2251

Measurements of the equilibrium constants for ligand exchange (MeCN, 295 K) involving the axial donor in a C-4-symmetric, mono-capped, square antiprismatic cationic Eu complex, supported by calculations based on an electrostatic perturbation model, h... Read More about Experimental assessment of lanthanide ion donor preference: spectroscopic and theoretical dissection of static charge and dynamic polarisation contributions to axial ligation in a C-4- symmetric chiral europium complex.

Correlation of optical and NMR spectral information with coordination variation for axially symmetric macrocyclic Eu(III) and Yb(III) complexes: axial donor polarisability determines ligand field and cation donor preference
Journal Article
Dickins, R., Parker, D., Bruce, J., & Tozer, D. (online). Correlation of optical and NMR spectral information with coordination variation for axially symmetric macrocyclic Eu(III) and Yb(III) complexes: axial donor polarisability determines ligand field and cation donor preference. Dalton Transactions, 1264-1271

In Bleaney's theory of magnetic anisotropy, the second-order crystal field coefficient, B-o(2), is predicted to determine the dipolar NMR shift of paramagnetic lanthanide complexes in solution. This parameter has been measured directly, by analysing... Read More about Correlation of optical and NMR spectral information with coordination variation for axially symmetric macrocyclic Eu(III) and Yb(III) complexes: axial donor polarisability determines ligand field and cation donor preference.