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

Sang Yeon Lee, Bong Hyun Boo

Research output: Contribution to journalArticlepeer-review

108 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)15073-15078
Number of pages6
JournalJournal of Physical Chemistry
Volume100
Issue number37
DOIs
StatePublished - 12 Sep 1996

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