Proton switch correlated with the morphological development of the hydrogen-bond network in H+(MeOH)m(H2O) 1 (m = 1-9): A theoretical and infrared spectroscopic study

Dan Bing, Jer Lai Kuo, Ken Ichiro Suhara, Asuka Fujii, Naohiko Mikami

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A surprising switch of the protonated site from methanol to water in protonated methanol-water mixed clusters, H+(MeOH)m(H 2O)1 (m = 1-9), was investigated by a joint theoretical and vibrational spectroscopic study. Extensive density functional calculations on all possible structural isomers revealed that the switch of the ion core is correlated with the size dependence and structural development of the hydrogen-bond network: (1) the CH3OH2+ ion core is preferred for the small-sized clusters of m = 1 and 2, (2) coexistence of the H3O+ and CH3OH2+ ion cores is highly plausible for 3 ≤ m ≤ 7 clusters, and (3) obvious preference of the H3O+ ion core appears from m ≥ 8 with the appearance of the characteristic "tricyclic" structure of the hydrogen-bond network. The ion core switch at m ≈ 8 is experimentally supported by the infrared photodissociation spectra of the size-selected clusters and the size dependence of the fragmentation channel following vibrational excitation.

Original languageEnglish
Pages (from-to)2323-2332
Number of pages10
JournalJournal of Physical Chemistry A
Volume113
Issue number11
DOIs
Publication statusPublished - 2009 Mar 19

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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