Vibronic coupling and Jahn-Teller effects in negatively charged [30]annulene

Takashi Kato, Kazunari Yoshizawa, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

7 引用 (Scopus)

抄録

The vibronic interactions and Jahn-Teller distortions in the mono- and trianions of [30]annulene are discussed comparatively with those of benzene and [18]annulene. We calculate the electronic structures, vibrational modes, and linear vibronic coupling constants of [30]annulene as well as its deutero-form using the B3LYP method, the hybrid density functional theory method of Becke and Lee, Yang, and Parr. The lowest-frequency E2g mode of 38 cm-1 which causes deformation of the carbon ring is important compared to any other mode in causing the Jahn-Teller distortions. Such a low-frequency vibrational mode is characteristic of nanosized molecular systems, being analogous to acoustic mode of phonon in solid. We find that such a vibrational mode plays an important role in the Jahn-Teller distortions as the ring size of annulene becomes large from benzene to [30]annulene. We also study the H/D isotope effect and find that the vibronic coupling constant of the E2g mode of 1513 cm-1 becomes larger by substituting deuteriums for hydrogens in negatively charged [30]annulene.

元の言語英語
ページ(範囲)375-386
ページ数12
ジャーナルChemical Physics
247
発行部数3
DOI
出版物ステータス出版済み - 9 1 1999
外部発表Yes

Fingerprint

Jahn-Teller effect
Benzene
vibration mode
benzene
Vibrational spectra
low frequencies
Isotopes
Electronic structure
Density functional theory
Hydrogen
rings
Carbon
isotope effect
density functional theory
electronic structure
acoustics
causes
carbon
hydrogen
interactions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

これを引用

Vibronic coupling and Jahn-Teller effects in negatively charged [30]annulene. / Kato, Takashi; Yoshizawa, Kazunari; Yamabe, Tokio.

:: Chemical Physics, 巻 247, 番号 3, 01.09.1999, p. 375-386.

研究成果: ジャーナルへの寄稿記事

Kato, Takashi ; Yoshizawa, Kazunari ; Yamabe, Tokio. / Vibronic coupling and Jahn-Teller effects in negatively charged [30]annulene. :: Chemical Physics. 1999 ; 巻 247, 番号 3. pp. 375-386.
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