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A. V. Yatsenko, I. K. Kudryavtsev, M. A. Zakharov, L. A. Aslanov
The DFT study of isomerism of Ni2+ complexes
Abstract
The
impact of intramolecular steric hindrance on the cis-trans isomerism of the
square Ni2+ complexes with the [2S,2N] coordination centers was
modeled at the level of density functional theory (DFT). The non-hindered
complexes exist as trans isomers; with the grow of the substituents at the N
atoms the complex molecule transforms to the cis isomer and further to the
tetrahedral geometry. Statistical analysis of the crystal structures from
Cambridge structural database confirms this conclusion.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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