TY - JOUR
T1 - Migrations and Catalytic Action of Water Molecules in the Ionized Formamide-(H2O)2 Cluster
AU - Matsuda, Yoshiyuki
AU - Hirano, Yutaro
AU - Mizutani, Shinichi
AU - Sakai, Daichi
AU - Fujii, Asuka
AU - Maeda, Satoshi
AU - Ohno, Koichi
N1 - Funding Information:
This study was partly supported by a Grant-in-Aid for Scientific Research (Project No. 18H01931) from JSPS. A part of the computation was performed at Research Center for Computational Science, Okazaki, Japan.
Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/4/9
Y1 - 2020/4/9
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpca.0c00637
DO - 10.1021/acs.jpca.0c00637
M3 - Article
C2 - 32187496
AN - SCOPUS:85083077975
SN - 1089-5639
VL - 124
SP - 2802
EP - 2807
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 14
ER -