期刊
INORGANICA CHIMICA ACTA
卷 362, 期 2, 页码 402-406出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ica.2008.04.031
关键词
Nickel(II) complexes; TD-DFT calculations; Schiff base; Coordination chemistry; Electronic absorption spectroscopy
资金
- Merton College
- EPSRC
- Siemens Molecular Imaging Ltd
- GlaxoSmithKline
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.
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