Prethodno priopćenje

Simulation of Plasticity of Copper(II) Coordination Polyhedron by Means of an Empirical Force Field Method

Nenad Raos ; Institute for Medical Research and Occupational Health, 41001 Zagreb, Croatia, Yugoslavia
Vladimir Simeon ; Institute for Medical Research and Occupational Health, 41001 Zagreb, Croatia, Yugoslavia

Sažetak

The empirical force field method of conformational analysis
was used in order to reproduce the distorted planar geometry of
bis-eN-alkylsalicylaldiminato) copper(II) complexes. The problem
was partly solved by introducing two apically bonded »dummy«
atoms. The parameters adjusted to reproduce the configuration of
copper atom in the orthorhombic modification of ethylated derivative,
were shown to be adequate for the calculation of epimer-
-selectivity effect in epimeric (M(L-ligand) (L-ligand) and M(L-
-Iigand) (D-ligand)) copper(II) complexes with N,N-dimethylvaline.
Calculations on other, more distorted structures of N-substituted
copper(II) bis-salicylaldiminates (substituents: ethyl, t-butyl and
i-propyl) were not able to reproduce crystal geometries suggesting
that the model is applicable only for small deviations from planarity.

Ključne riječi

Hrčak ID:

177747

URI

https://hrcak.srce.hr/177747

Datum izdavanja:

21.7.1985.

Posjeta: 592 *