Density functional studies of free radicals: Accurate geometry and hyperfine coupling prediction for semiquinone anions

被引：55

作者：

OMalley, PJ

Collins, SJ

机构：

[1] Department of Chemistry, Univ. of Manchester Inst. of S.

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 259卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00744-0

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：

Density functional calculations utilising the B3LYP functional are used to calculate geometries together with H-1, C-13 and O-17 isotropic coupling constants for p-benzosemiquinone, durosemiquinone and plastosemiquinone anion radicals. Comparison of results obtained with experimental determinations indicates excellent agreement between theory and experiment.

引用

页码：296 / 300

页数：5

共 20 条

[1] VALIDATION OF SELF-CONSISTENT HYBRID DENSITY FUNCTIONALS FOR THE STUDY OF STRUCTURAL AND ELECTRONIC CHARACTERISTICS OF ORGANIC PI-RADICALS [J].