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Migrations and Catalytic Action of Water Molecules in the Ionized Formamide–(H2O)2 Cluster
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-03-27 , DOI: 10.1021/acs.jpca.0c00637
Yoshiyuki Matsuda 1 , Yutaro Hirano 1 , Shinichi Mizutani 1 , Daichi Sakai 1 , Asuka Fujii 1 , Satoshi Maeda 2, 3, 4 , Koichi Ohno 1, 5
Affiliation  

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.

中文翻译:

电离甲酰胺-(H 2 O)2簇中水分子的迁移和催化作用

通过红外光谱和理论反应路径搜索计算研究了涉及迁移,质子转移反应和水分子对甲酰胺(FA)-(H 2 O)2团簇垂直电离的催化作用的异构化动力学。红外光谱结果表明[FA-(H 2 O)2 ] +阳离子具有甲酰胺的烯醇异构体阳离子和水二聚体的氢键结构。这种结构是通过水分子的催化作用,将质子从CH键转移到羰基而形成的。离子化FA-(H 2 O)2中涉及该烯化反应的异构化路径通过使用非谐波向下失真跟随方法来探索。我们发现通过水分子的催化作用,伴随甲酰胺部分和水分子之间的质子交换的多种烯醇化路径。
更新日期:2020-03-27
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