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

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	913-914
Number of pages	2
Journal	Chemistry Letters
Issue number	10
DOIs	https://doi.org/10.1246/cl.1996.913
Publication status	Published - 1996 Jan 1
Externally published	Yes

ASJC Scopus subject areas

Chemistry(all)

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10.1246/cl.1996.913

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AU - Torii, Hajime

AU - Furukawa, Yukio

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

Abstract

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