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
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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.
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页码：1036 / 1043
页数：8
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