Application of the electron localization function to radical systems

被引：38

作者：

Melin, J

Fuentealba, P

机构：

[1] Univ Chile, Fac Ciencias, Dept Fis, Santiago, Chile

[2] Univ Chile, Fac Ciencias, Dept Quim, Santiago, Chile

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2003年 / 92卷 / 04期

关键词：

electron localization function; free radicals; unpaired electrons; alpha-spin; beta-spin;

D O I：

10.1002/qua.10515

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：

An application of the topological electron localization function (ELF) analysis to free radical systems is presented. A separation of the ELF function into its alpha-spin and beta-spin contributions has been performed. Methyl and phenyl radicals, ortho-meta-, and para-benzyne biradicals, and their corresponding radical anions have been chosen with the aim to validate the new ELFalpha and ELFbeta proposed functions. The results show that the ELF separation yields complementary information about the localization of the unpaired electron. (C) 2003 Wiley Periodicals, Inc.

引用

页码：381 / 390

页数：10

共 30 条

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[Anonymous], ANGEW CHEM

[2] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].