Vibrational analysis of the radical anion and cation of biphenyl based on density functional calculations

Kazuhiko Furuya, Hajime Torii, Yukio Furukawa, Mitsuo Tasumi

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The density functional theory has been used for calculating the structures and vibrational wavenumbers of the radical anion and cation of biphenyl. The radical anion has a planar structure, while the radical cation is twisted. Upon ionization, structural changes occur in the direction from benzenoid to quinoid. Unsealed wavenumbers calculated at the Becke-Lee-Yang-Parr/6-31G* level are mostly in agreement with observed vibrational wavenumbers in the literature.

Original languageEnglish
Pages (from-to)913-914
Number of pages2
JournalChemistry Letters
Issue number10
DOIs
Publication statusPublished - 1996 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)

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