Vibronic interactions in {6} and {18}hetero(A,B)annulenes

Masamitsu Tachibana, Kazunari Yoshizawa

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3 Citations (Scopus)

Abstract

The vibronic (vibrational-electronic) interactions and the Jahn-Teller effects in the monoanions and trianions of (6)hetero(B,N), (C,N), and (B,O)annulenes and (18)hetero(B,N), (C,N), and (B,O)annulenes are discussed. All the heteroannulenes have threefold axis of symmetry and the twofold degenerate lowest unoccupied molecular orbital (LUMOs), and the E' or E vibrational modes can cause Jahn-Teller distortions in their monoanions and trianions. State vibronic coupling constants of the monoanions and trianions and orbital vibronic coupling constants concerning the LUMOs are calculated for each Jahn-Teller active vibrational mode at the B3LYP/6-31G* level of theory. Vibrational modes near 1500 cm-1 of the {6}hetero(A,B)annulenes and low-frequency modes (<500 cm-1) of the {18}hetero(A,B)annulenes give large coupling constants, and therefore, these modes are essential in the Jahn-Teller distortions and the vibronic interactions. The coupling constants are qualitatively analyzed by looking at the nuclear motions of the Jahn-Teller active modes and the shapes of the LUMOs on the basis of one-electron approximation. (C) 2000 Published by Elsevier Science B.V.

Original languageEnglish
Pages (from-to)303-315
Number of pages13
JournalChemical Physics
Volume260
Issue number3
DOIs
Publication statusPublished - Oct 15 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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