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Theoretical studies on the reactions of formaldehyde with OH and OH− by Yuchao Zhao; Bingxing Wang; Haiyang Li; Li Wang is a Chemistry article available to read on EtoBox.

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The titled reactions are theoretically studied at MP4 (SDTQ) level with 6-311++G(3df,3pd) basis set. All the possible reaction channels are considered for the first time. The most favorable reaction path in H 2 CO + OH is the channel of producing H 2 O, which is exothermic by À32.02 kcal/mol, in well agreement with reported experimental result. For H 2 CO + OH À , the most favorable reaction channel is for H 2 molecule formation through several paths. The reaction channels for producing H 2 molecule in the titled systems are proposed for the first time. H atom formation in H 2 CO + OH and hydrogen symmetric transition in H 2 CO + OH À is also evaluated at higher theory level than literatures.

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Author

Yuchao Zhao; Bingxing Wang; Haiyang Li; Li Wang

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)