Molecular structures and vibrational spectra of pyrrole and carbazole by density functional theory and conventional ab initio calculations

被引：105

作者：

Lee, SY

Boo, BH

机构：

[1] CHUNGNAM NATL UNIV,DEPT CHEM,TAEJON 305764,SOUTH KOREA

[2] CTR MOL SCI,TAEJON 305701,SOUTH KOREA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 37期

关键词：

D O I：

10.1021/jp960921p

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：

Ab initio Hartree-Fock, MP2, and Becke 3-Lee-Yang-Parr (B3LYP) density functional theory calculations using 6-31G*, 6-311G**, and 6-311G(2df,p) basis sets were carried out to study molecular structures and vibrational spectra of pyrrole and carbazole. We report the results of the molecular structures and fundamental vibrational frequencies obtained on the basis of the calculations. The assignments of frequencies show a one-to-one correspondence between the observed and calculated fundamentals.

引用

页码：15073 / 15078

页数：6

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