Theoretical modeling of the structures and properties of copper(II) and Nickel(II) complexes with Schiff bases

被引：0

作者：

Rogachev, AY ^{[1
]}

Nemukhin, AV ^{[1
]}

Granovskii, AA ^{[1
]}

Kuz'mina, NP ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Moscow 119992, Russia

来源：

RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2005年 / 50卷 / 07期

关键词：

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structure and properties of Cu(II) and Ni(II) complexes with Schiff bases-derivatives of ethylenediamine and salicylaldehyde or acetylacetone-are discussed based on the results of quantum-chemical calculations at the Hartree-Fock (ROHF/SBK) and density functional theory (B3LYP/SBK) levels. The natural bond orbital (NBO) method is used for studying the electronic structure of the complexes and assessing the contributions of donor-acceptor interactions. The nature of the organic ligand and the central ion turn out to impact the structure and properties of the complexes. The correlation between the metal-ligand bond energy and the electronic structure of the complexes is studied.

引用

页码：1036 / 1043

页数：8

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