کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418883 | 1506961 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the reactions of formaldehyde with OH and OHâ
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
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 H2COÂ +Â OH is the channel of producing H2O, which is exothermic by â32.02Â kcal/mol, in well agreement with reported experimental result. For H2COÂ +Â OHâ, the most favorable reaction channel is for H2 molecule formation through several paths. The reaction channels for producing H2 molecule in the titled systems are proposed for the first time. H atom formation in H2COÂ +Â OH and hydrogen symmetric transition in H2COÂ +Â OHâ is also evaluated at higher theory level than literatures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 818, Issues 1â3, 30 September 2007, Pages 155-161
Journal: Journal of Molecular Structure: THEOCHEM - Volume 818, Issues 1â3, 30 September 2007, Pages 155-161
نویسندگان
Yuchao Zhao, Bingxing Wang, Haiyang Li, Li Wang,