Effect of hydrogen bonding on the vibrations of p-benzosemiquinone radical anion

Chang Guo Zhan, Daniel M. Chipman

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


The vibrational bands experimentally observed for aqueous p-benzosemiquinone radical anion are analyzed by use of electronic structure calculations. To clarify the effects of solvation, calculations on the isolated semiquinone anion are compared to those on supermolecule clusters having two to four water molecules strongly hydrogen-bonded at the semiquinone oxygen atoms. The results allow satisfactory assignment of all experimentally known aqueous vibrational bands, some being assigned here for the first time. The clusters considered give reasonable accounts both of the observed frequencies in water and of the frequency shifts between acetonitrile and water that arise from hydrogen bonding.

Original languageEnglish
Pages (from-to)1230-1235
Number of pages6
JournalJournal of Physical Chemistry A
Issue number7
StatePublished - Feb 12 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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