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

Kazuhiko Furuya, Hajime Torii, Yukio Furukawa, Mitsuo Tasumi

研究成果: Article査読

14 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)913-914
ページ数2
ジャーナルChemistry Letters
10
DOI
出版ステータスPublished - 1996 1 1
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)

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