期刊
COORDINATION CHEMISTRY REVIEWS
卷 253, 期 5-6, 页码 564-574出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ccr.2008.05.019
关键词
Molecular structure; Electronic structure; Spectroscopy; Molecular magnetism; Transition state; Molecular mechanics; DFT; Ligand field theory
资金
- University of Heidelberg
- German Science Foundation (DFG)
The computation of electronic structures of transition metal complexes has been developed ill recent years to an extent where a large variety of spectroscopic properties and reactivities of mono- and oligonuclear transition metal compounds call be efficiently and reliably computed and interpreted with ab initio and semi-empirical quantum-chemical methods. These computations are often based on known structural data, and the interpretation of the electronic Structures usually involves the comparison of computed and experimentally observed spectroscopic data and/or reactivities. The prediction of molecular properties, which eventually may lead to a rational design of novel complexes with given properties, requires as all important additional step a reliable structure prediction. The identification of factors which influence molecular Structures of transition metal complexes and the ensuing approaches for a reliable structure optimization are all important basis for electronic structure calculations, and this is discussed in detail. (C) 2008 Elsevier B.V. All rights reserved.
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