Density functional calculation of phenoxyl radical and phenolate anion: An examination of the performance of DFT methods

被引：64

作者：

Nwobi, O

Higgins, J

Zhou, XF

Liu, RF

机构：

[1] Department of Chemistry, East Tennessee State University, Johnson City

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 272卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)88002-5

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 theory calculations using several popular exchange and correlation functionals and two popular basis sets, 6-31G* and 6-311 + + G(2d,p), were carried out on phenoxyl radical and phenolate anion. The radical structure is predicted satisfactorily by all functionals and both basis sets, but the mode composition and O-17 isotope shift of nu(5) are predicted satisfactorily only by local spin density approximation. All the functionals predict an unexpectedly short CO distance (approximate to 1.26 Angstrom) of the anion and a CO stretching frequency over 100 cm(-1) higher than experimental result. (C) 1997 Elsevier Science B.V.

引用

页码：155 / 161

页数：7

共 14 条

[1] Electron affinities of substituted p-benzoquinones from hybrid Hartree-Fock/Density-Functional calculations [J].