Molecular modelling for copper(II) centres
- 1 January 1995
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 5,p. 573-574
- https://doi.org/10.1039/c39950000573
Abstract
D-Electron stabilisation energies provide a general framework for extending conventional Molecular Mechanics to open-shell complexes; a single set of Force Field parameters successfully models both planar CuN4 and Jahn–Teller distorted, tetragonally elongated CuN6 amine complexes.Keywords
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