کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418142 | 1506977 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory investigation of the photodissociation channels of acetophenone
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The photodissociations of acetophenone (C6H5COCH3) have been investigated by density functional theory (DFT) approach. The experimentally observed three photodissociation channels were clarified from the theoretical calculations on the related reactants, transition states (TSs), and products. Two of the three channels, C6H5COCH3 â C6H5CO + CH3 and C6H5COCH3 â C6H5 + CH3CO, were assigned to Norrish I reactions on the potential energy surfaces (PESs) of the lowest triplet state (T1). And, the first one is more favorable for lower barrier. The subsequent decompositions, C6H5CO â C6H5 + CO and CH3CO â CH3 + CO, were also studied by the similar calculations as above. The third photodissociation channel, C6H5COCH3 â C6H5CH3 + CO, has been documented on the PESs of the ground state (S0). The third one played a minor role in the photodissociations of C6H5COCH3 for much higher barrier than the first two.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 802, Issues 1â3, 8 January 2007, Pages 99-103
Journal: Journal of Molecular Structure: THEOCHEM - Volume 802, Issues 1â3, 8 January 2007, Pages 99-103
نویسندگان
Hong-Yan Xiao, Ya-Jun Liu, Wei-Hai Fang,