Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl

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

46 被引用数 (Scopus)

抄録

Density functional theory using the 6-31G* basis set and two non-local exchange-correlation functionals (B-YLP and B3-LYP) has been applied to the calculations of the structures and vibrational spectra of the radical anion and cation, of biphenyl. The B3-LYP dihedral angles between the two phenyl rings are 5.8° and 19.5° for the radical anion and cation, respectively. Upon ionization, structural changes occur in the direction from benzenoid to quinoid. The unscaled vibrational frequencies calculated at the B-YLP/6-31G* level are mostly in agreement with the frequencies in the Raman spectra of the radical anion and cation of the normal and perdeuterated species reported in the literature. The calculations predict that both the radical anion and cation give rise to a very strong infrared band, and that this band arises from a mode in which the benzenoid-to-quinoid deformation occurs out of phase in the two phenyl rings.

本文言語English
ページ(範囲)225-235
ページ数11
ジャーナルJournal of Molecular Structure: THEOCHEM
424
3
DOI
出版ステータスPublished - 1998 2 18
外部発表はい

ASJC Scopus subject areas

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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