Migrations and Catalytic Action of Water Molecules in the Ionized Formamide-(H2O)2 Cluster

Yoshiyuki Matsuda, Yutaro Hirano, Shinichi Mizutani, Daichi Sakai, Asuka Fujii, Satoshi Maeda, Koichi Ohno

Research output: Contribution to journalArticlepeer-review

Abstract

Isomerization dynamics involving the migrations, proton transfer reaction, and catalytic actions of water molecules upon vertical ionization of the formamide (FA)-(H2O)2 cluster is investigated by the infrared spectroscopy and theoretical reaction path search calculation. The infrared spectroscopic result indicates the [FA-(H2O)2]+ cation has the hydrogen-bonded structure of the enol isomer cation of formamide and the water dimer. This structure is formed by proton transfer from the CH bond to the carbonyl group through the catalytic action of the water molecules. The isomerization paths involving this enolization in ionized FA-(H2O)2 are explored by using the anharmonic downward distortion following method. We found multiple enolization paths which accompany proton exchanges among the formamide moiety and water molecules through the catalytic actions of the water molecules.

Original languageEnglish
Pages (from-to)2802-2807
Number of pages6
JournalJournal of Physical Chemistry A
Volume124
Issue number14
DOIs
Publication statusPublished - 2020 Apr 9

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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