Oxidation states, atomic charges and orbital populations in transition metal complexes

被引：67

作者：

Aullon, Gabriel ^{[1
]}

Alvarez, Santiago ^{[1
]}

机构：

[1] Univ Barcelona, Dept Quim Inorgan, IQTC, Barcelona, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2009年 / 123卷 / 1-2期

关键词：

Transition metals; Oxidation states; Population analysis; DFT calculations; Pauling electroneutrality rule; GAUSSIAN-BASIS SETS; PSEUDOPOTENTIALS; D(8); LI;

D O I：

10.1007/s00214-009-0537-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：67 / 73

页数：7

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