Intermolecular proton-transfer in acetic acid clusters induced by vacuum-ultraviolet photoionization

The Journal of Chemical Physics
Keisuke OhtaAsuka Fujii

Abstract

Infrared (IR) spectroscopy based on vacuum-ultraviolet one-photon ionization detection was carried out to investigate geometric structures of neutral and cationic clusters of acetic acid: (CH(3)COOH)(2), CH(3)COOH-CH(3)OH, and CH(3)COOH-H(2)O. All the neutral clusters have cyclic-type intermolecular structures, in which acetic acid and solvent molecules act as both hydrogen donors and acceptors, and two hydrogen-bonds are formed. On the other hand, (CH(3)COOH)(2) (+) and (CH(3)COOH-CH(3)OH)(+) form proton-transferred structures, where the acetic acid moiety donates the proton to the counter molecule. (CH(3)COOH-H(2)O)(+) has a non-proton-transferred structure, where CH(3)COOH(+) and H(2)O are hydrogen-bonded. The origin of these structural differences among the cluster cations is discussed with the relative sizes of the proton affinities of the cluster components and the potential energy curves along the proton-transfer coordinate.

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Citations

Jan 17, 2015·The Journal of Chemical Physics·Weizhan XiaoLiusi Sheng
May 4, 2016·Physical Chemistry Chemical Physics : PCCP·Yanmin TaoLiusi Sheng
Nov 18, 2011·Physical Chemistry Chemical Physics : PCCP·Yoshiyuki MatsudaAsuka Fujii
Nov 23, 2017·The Journal of Chemical Physics·Marta BerholtsEdwin Kukk
Nov 26, 2019·The Journal of Physical Chemistry. a·Mengdi GuoZhixun Luo
Feb 13, 2020·The Journal of Physical Chemistry. a·Hiroto Tachikawa

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Methods Mentioned

BETA
Infrared

Software Mentioned

MOLKEL
GRRM
GAUSSIAN

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