Journal of Atomic and Molecular Physics, Volume. 25, Issue 2, 260(2008)
Theoretical study of the reaction of H2CO+OH-
The reaction of formaldehyde (H2CO) with hydroxyl anion (OH-) has been theoretically studied at MP4 (SDTQ) level in conjunction with 6-311++G(3df, 3pd) basis set. All the possible reaction channels are considered for the first time. Geometries of the reactants, intermediates, transition states and products have been optimized. The most favorable reaction channel is found to be H2 molecule production through several paths. Hydrogen symmetric transition in H2CO+OH- is evaluated at higher theory level than literatures. The channel for producing COOH-+H2, contributed from both aldehydic hydrogen abstraction and nucleophilic addition, is the most favorable channel. The Kleingeld-Nibbering reaction channel for producing H3O- is minor, due to the existence of the carbonyl group. The aldehydic hydrogen abstraction for producing H2O, the most dominant channel in the reaction of H2CO+OH, becomes minor in H2CO+OH-. Reaction possibilities of the channels decrease by the following order: COOH-+H2, H3O-+CO, HCHO+OH-, CHO-+H2H, HCOO-+H2 and OCHO-+H2.作者简介:王利.E-mail: liwangye@dicp.ac.cn.通讯作者
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[in Chinese], [in Chinese], [in Chinese]. Theoretical study of the reaction of H2CO+OH-[J]. Journal of Atomic and Molecular Physics, 2008, 25(2): 260