Electronic absorption spectroscopy and time-dependent density functional theory calculations on the nickel(II) complex of 1,4-bis(pyrrol-2-ylmethyleneamino) butane

被引：31

作者：

Holland, Jason P. ^{[1
]}

Barnard, Peter J. ^{[1
]}

Bayly, Simon R. ^{[1
]}

Dilworth, Jonathan R. ^{[1
]}

Green, Jennifer C. ^{[1
]}

机构：

[1] Univ Oxford, Chem Res Lab, Dept Chem, Oxford OX1 3TA, England

来源：

INORGANICA CHIMICA ACTA | 2009年 / 362卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

Nickel(II) complexes; TD-DFT calculations; Schiff base; Coordination chemistry; Electronic absorption spectroscopy; BIS(THIOSEMICARBAZONATO) COMPLEXES; HYPOXIA; LIGANDS; COPPER;

D O I：

10.1016/j.ica.2008.04.031

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of the 1,4-bis(pyrrol-2-ylmethyleneamino) butane nickel(II) complex has been studied using electronic absorption spectroscopy and density functional theory (DFT) calculations. The DFT optimised structure is in excellent agreement with the X-ray crystal structure of the complex and time-dependent DFT calculations have been used to probe the nature of the transitions observed in the electronic absorption spectrum. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：402 / 406

页数：5

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