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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.
Moscow University Chemistry Bulletin.
2004, Vol. 45, No. 4, P. 225
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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