Electronic and infrared spectroscopy of [benzene-(methanol) n]+ (n = 1-6)

Satoko Enomoto, Mitsuhiko Miyazaki, Asuka Fujii, Naohiko Mikami

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12 Citations (Scopus)

Abstract

The microsolvation structure of the [benzene-(methanol)n] + (n = 1-6) clusters was analyzed by electronic and infrared spectroscopy. For the n = 1 and 2 clusters, further spectroscopic investigation was carried out by Ar atom attachment, which has been know as a useful technique for discriminating isomers of the clusters. The coexistence of multiple isomers was confirmed for the n = 1 and 2 clusters, and remarkably, preferential production of the specific isomers occurred in the Ar attachment. The most stable isomer of the n = 1 cluster was suggested to be of the "on-ring" structure where the nonbonding electrons of the methanol moiety directly interact with the π orbital of the benzene cation moiety. This is a sharp contrast to [benzene-(H2O)1]+, exhibiting the "side" structure, where the water moiety is bound to the C-H sites of the benzene cation moiety. The structure of the n = 2 cluster was discussed with the help of density functional theory calculations. Spectral signatures of the intracluster proton-transfer reaction were found for n ≥ 5. The intracluster electron-transfer reaction leading to the (methanol) m+ fragment was also seen upon vibrational and electronic excitation of n ≥ 4.

Original languageEnglish
Pages (from-to)9471-9480
Number of pages10
JournalJournal of Physical Chemistry A
Volume109
Issue number42
DOIs
Publication statusPublished - 2005 Oct 27

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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