Hole-burning spectroscopy and ab initio calculations for the aniline dimer

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

    Research output: Contribution to journalArticle

    15 Citations (Scopus)

    Abstract

    The mass-resolved spectrum indicates that only one conformation contributes to sharp peaks observed in the S1←S0 resonance two-photon ionization (R2PI) spectrum. However, geometry optimizations at the MP2/cc-pVDZ level suggest that two conformational isomers are stable: a head-to-head conformation with a single NHN hydrogen bond and a head-to-tail conformation with double NH2π hydrogen bonds. The calculations show that the head-to-tail conformation is more stable by 1.18kcalmol-1.

    Original languageEnglish
    Pages (from-to)417-424
    Number of pages8
    JournalChemical Physics Letters
    Volume342
    Issue number3-4
    DOIs
    Publication statusPublished - Jul 13 2001

    All Science Journal Classification (ASJC) codes

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

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