Study of structure and spectral characteristics of the binuclear zinc complex with (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol

被引：12
|
作者：
Minaeva, V. A. [1 ]
Minaev, B. F. [1 ]
Baryshnikov, G. V. [1 ]
Kopylova, T. N. [2 ]
Gadirov, R. M. [2 ]
Eremina, N. S. [2 ]
机构：
[1] Khmelnitskii Cherkassy Natl Univ, UA-18031 Cherkassy, Ukraine
[2] Tomsk State Univ, Tomsk 634050, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2011年 / 81卷 / 11期
基金：
俄罗斯基础研究基金会;
关键词：
DENSITY-FUNCTIONAL THEORY; POTENTIALS;
D O I：
10.1134/S1070363211110193
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A study of the structure and spectral properties of the compound (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol and its binuclear complex with zinc was carried out by the quantum-chemical calculations at a level of density functional theory. Within the framework of the time-dependent density functional theory were calculated electron spectra of both compounds, which gave good agreement with experiment, and was revealed the nature of the absorption bands in the visible and near UV region taking into account the solvent effect. Complete interpretation of the absorption bands in the infrared spectra of the complex and protonated ligand was given, and the frequency shift and changes in the intensities of IR bands of the ligand at the complex formation were analyzed.
引用
收藏
页码：2332 / 2344
页数：13
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