Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of copper(II) complex with 2-(2-pyridyl)benzimidazole

被引：33

作者：

Machura, B. ^{[1
]}

Switlicka, A. ^{[1
]}

Wolff, M. ^{[1
]}

Kusz, J. ^{[2
]}

Kruszynski, R. ^{[3
]}

机构：

[1] Univ Silesia, Inst Chem, Dept Crystallog, PL-40006 Katowice, Poland

[2] Univ Silesia, Inst Phys, PL-40006 Katowice, Poland

[3] Lodz Univ Technol, Inst Gen & Ecol Chem, Dept Xray Crystallog & Crystal Chem, PL-90924 Lodz, Poland

来源：

POLYHEDRON | 2009年 / 28卷 / 07期

关键词：

Copper(II); 2-(2-Pyridyl)benzimidazole; X-ray structure; DFT calculations; BOND LENGTHS; CRYSTAL; COORDINATION; LIGANDS; CONSTRAINTS;

D O I：

10.1016/j.poly.2009.02.007

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The reaction of copper(II) nitrate trihydrate and 2-(2-pyridyl)benzimidazole (pybzim) leads to [Cu(pybzim)(2)(NO3)](NO3). The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu(pybzim)(2)(NO3)](+) cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet-doublet electronic transitions of [Cu(pybzim)(2)(NO3)](+) have been calculated with the time-dependent DFT method, and the UV-Vis spectrum of the title compound has been discussed on this basis. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：1348 / 1354

页数：7

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