R
Robert J. Deeth
Researcher at University of Warwick
Publications - 191
Citations - 5690
Robert J. Deeth is an academic researcher from University of Warwick. The author has contributed to research in topics: Ligand field theory & Density functional theory. The author has an hindex of 40, co-authored 189 publications receiving 5356 citations. Previous affiliations of Robert J. Deeth include Academy of Sciences of the Czech Republic & University of Bath.
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A Density Functional and Thermochemical Study of M−X Bond Lengths and Energies in [MX6]2- Complexes: LDA versus Becke88/Perdew86 Gradient-Corrected Functionals
TL;DR: In this article, local density approximation (LDA) and Becke88/Perdew86 gradient-corrected density functional theory calculations are used to estimate the heterolytic bond energy, E(M−X), corresponding to the proce...
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On the performance of ligand field molecular mechanics for model complexes containing the peroxido-bridged [Cu2O2](2+) center
TL;DR: The ability of ligand field molecular mechanics (LFMM) to model accurately the structures and relative conformer energies of complexes containing the [Cu2O2](2+) unit found in oxidized copper type 3 (T3) enzymes is investigated and it is found that the description of the geometries does not in fact suffer from the neglect of explicit coupling between the metal centers.
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Molecular modelling for copper(II) centres
TL;DR: In this paper, a set of Force Field parameters successfully models both planar CuN4 and Jahn-Teller distorted, tetragonally elongated CuN6 amine complexes.
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Reactions of co-ordinated ligands. Part 54. Synthesis of (1,2,3-η)-trans-butadienyl complexes by deprotonation or desilylation of cationic molybdenum 1,3-diene complexes; formation of η4-vinylketene complexes and crystal structures of [Mo{(1,2,3-η)-trans-CH2CHCCH2}(CO)2(η-C5Me5)], [Mo{η3-CH2CC(Me)CH2CO}(CO)2(η-C5Me5)] and [Mol{η4-CH2CHC(Me)CO}(CO)(η-C5Me5)]
Stephen A. Benyunes,Robert J. Deeth,Arno Fries,Michael Green,Mary McPartlin,Caroline B. M. Nation +5 more
TL;DR: In this article, an alternative synthetic route to (1,2,3-η)-trans-butadienyl complexes was explored involving reaction of Li[Mo(CO)3(η-C5Me5)] with CH2CC(Me)CH2Cl.