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

Kazuhiko Furuya; Hajime Torii; Yukio Furukawa; Mitsuo Tasumi

doi:10.1246/cl.1996.913

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

Kazuhiko Furuya, Hajime Torii, Yukio Furukawa, Mitsuo Tasumi^*

^*この研究の対応する著者

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
号	10
DOI	https://doi.org/10.1246/cl.1996.913
出版ステータス	Published - 1996 1月 1
外部発表	はい

ASJC Scopus subject areas

化学 (全般)

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10.1246/cl.1996.913

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AU - Tasumi, Mitsuo

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AB - 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.

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

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