期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 123, 期 1-2, 页码 67-73出版社
SPRINGER
DOI: 10.1007/s00214-009-0537-9
关键词
Transition metals; Oxidation states; Population analysis; DFT calculations; Pauling electroneutrality rule
资金
- Direccion General de Investigacion Cientifica (MICINN) [CTQ2005-08123-C02-02/BQU]
- Comissionat per a Universitats i Recerca (Generalitat de Catalunya) [2005SGR-0036]
- Fundacio Catalana per a la Recerca (FCR)
- Universitat de Barcelona
The differences and similarities between calculated atomic charge and formal oxidation state in transition metal complexes are discussed in the light of density functional theory calculations on a variety of four-coordinate complexes. It is shown that the oxidation state formalism provides a framework for the classification of families of compounds related by ligand substitution or redox processes, and can neither be replaced by nor deduced from net atomic charges.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据