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

Kazuhiko Furuya, Hajime Torii, Yukio Furukawa, Mitsuo Tasumi

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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
Publication statusPublished - 1996
Externally publishedYes

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ASJC Scopus subject areas

  • Chemistry(all)

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