Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of five-coordinated chlorocopper(II) complex with bis(3,5-dimethylpyrazol-1-yl)methane

被引：10
|
作者：
Machura, B. [1 ]
Switlicka, A. [1 ]
Kruszynski, R. [2 ]
Kusz, J. [3 ]
Penczek, R. [4 ]
机构：
[1] Silesian Univ, Inst Chem, Dept Crystallog, PL-40006 Katowice, Poland
[2] Tech Univ Lodz, Dept Xray Crystallog & Crystal Chem, Inst Gen & Ecol Chem, PL-90924 Lodz, Poland
[3] Silesian Univ, Inst Phys, PL-40006 Katowice, Poland
[4] Silesian Univ, Inst Chem, Dept Inorgan & Coordinat Chem, PL-40006 Katowice, Poland
来源：
POLYHEDRON | 2008年 / 27卷 / 12期
关键词：
copper(II); bis(3,5-dimethylpyrazol-1-yl)methane; X-ray structure; DFT calculations;
D O I：
10.1016/j.poly.2008.04.050
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The reaction of copper dichloride dihydrate and bis(3,5-dimethylpyrazol-1-yl)methane affords [Cu{H2C(3,5-Me(2)pz)(2)}(2)Cl]Cl center dot 3H(2)O. The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structure of the [Cu{H2C(3,5-Me(2)pz)(2)}(2)Cl](+) cation has been calculated with the density functional theory (DFT) method. The spin-allowed doublet-doublet electronic transitions of [Cu{H2C(3,5-Me(2)pz)(2)}(2)Cl](+) 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) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2513 / 2518
页数：6
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