Through-bond interaction in the radical cation of N,N-dimethylpiperazine: Resonance Raman spectroscopy and quantum chemical calculations

A.M. Brouwer, F.W. Langkilde, K. Bajdor, R. Wilbrandt

    Research output: Contribution to journalJournal articleResearch

    Abstract

    The radical cation of N,N-dimethylpiperazine is investigated by resonance Raman spectroscopy and ab initio calculations. The calculations strongly support the assignment of the vibrational spectrum to a chair conformation. It is shown that a dramatic geometry relaxation following ionization allows a much more efficient interaction between the nitrogen 'lone pairs' than in the neutral ground state.
    Original languageEnglish
    JournalChemical Physics Letters
    Volume225
    Issue number4-6
    Pages (from-to)386-390
    ISSN0009-2614
    DOIs
    Publication statusPublished - 1994

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