COMPUTATIONAL STUDY OF BRIDGE-MEDIATED INTERVALENCE ELECTRON TRANSFER. II. COUPLINGS IN DIFFERENT METALLOCENE COMPLEXES

被引：2

作者：

Yu, Yinxi ^{[1
]}

Wang, Haobin ^{[1
]}

Chen, Shaowei ^{[2
]}

机构：

[1] New Mexico State Univ, Dept Chem & Biochem, Las Cruces, NM 88003 USA

[2] Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 USA

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2012年 / 11卷 / 06期

基金：

美国国家科学基金会;

关键词：

Intervalence electron transfer; metallocene complexes; constrained density functional theory; DENSITY-FUNCTIONAL THEORY; SELF-EXCHANGE KINETICS; MIXED-VALENCE; STRUCTURAL REARRANGEMENT; OPTICAL-PROPERTIES; REDOX; DERIVATIVES; OXIDATION; ELEMENTS; SYSTEMS;

D O I：

10.1142/S0219633612500915

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The constrained density functional theory (CDFT) was used to study bridge-mediated electron transfer processes in mixed-valence systems with two identical metallocene (cobaltocene, ruthenocene, and nickelocene) moieties linked by various bridge structures. Based on the electronic coupling matrix elements obtained from the CDFT calculations, the relationship between the bridge linkage and the effectiveness of intervalence transfer was discussed.

引用

页码：1341 / 1356

页数：16

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