Quantum-Chemical DFT Model for the Formation of the MN2O2, MN2O2X, or MN2O2X2 (X = S, Se) Coordination Mode in the Bis(ligand) Ni(II), Zn(II), and Cd(II) Azomethine Complexes

被引：2

作者：

Kharabayev, N. N. ^{[1
]}

Minkin, V. I. ^{[1
]}

机构：

[1] Southern Fed Univ, Res Inst Phys & Organ Chem, Rostov Na Donu, Russia

来源：

RUSSIAN JOURNAL OF COORDINATION CHEMISTRY | 2017年 / 43卷 / 03期

关键词：

quantum chemistry; DFT simulation; coordination compounds; polydentate ligands; azome-thines; SCHIFF-BASE LIGAND; CRYSTAL-STRUCTURE; MONONUCLEAR NICKEL(II); CATALYTIC-ACTIVITY; MOLECULAR DESIGN; THIOSEMICARBAZONES; COBALT(III); COPPER(II); ZINC(II);

D O I：

10.1134/S1070328417030022

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The molecular structures and relative energies of tetra-, penta-, and hexacoordinated stereoisomers of the bis(ligand) complexes ML2 (M = Ni(II), Zn(II), Cd(II)) with bi- and tridentate heterocyclic azomethine derivatives (coordination modes MN2O2, MN2O2X, or MN2O2X2 (X = S, Se)) are calculated using the density functional theory. The dependences of the relative stabilities of the stereoisomers of the complexes with the coordination numbers 4, 5, and 6 on the electronic configuration of the central metal atom and structural features of the ligands are established.

引用

页码：139 / 146

页数：8

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