Density functional studies on aniline dimer cations

Norifumi Yamamoto, Kazuhiko Ohashi, Kazuyuki Hino, Hironobu Izutsu, Koichi Mogi, Yoshiko Sakai, Hiroshi Sekiya

    Research output: Contribution to journalArticlepeer-review

    16 Citations (Scopus)

    Abstract

    The structures of aniline dimer cation are investigated by the density functional theory calculations at the B3LYP/cc-pVDZ level. We obtained two stable conformational isomers which have 'NHN' or 'NHπ' hydrogen bond. The NHN isomer is more stable by 2.50kcalmol-1. The calculated infrared spectra suggest that the NH stretching vibrations due to the two isomers are overlapped in the experimental spectrum [Chem. Phys. Lett. 323 (2000) 43].

    Original languageEnglish
    Pages (from-to)532-538
    Number of pages7
    JournalChemical Physics Letters
    Volume345
    Issue number5-6
    DOIs
    Publication statusPublished - Sep 21 2001

    All Science Journal Classification (ASJC) codes

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

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