کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5161081 | 1501676 | 2017 | 20 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Phototransformations in m-aminophenol: A theoretical and experimental study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The mechanism of the COH conformational changes in m-aminophenol as competitive processes to the photo-destruction of the compound was studied in water and acetonitrile solutions. The excited-state reaction paths of the conformational mechanism were studied at the BLYP/aug-cc-pVDZ level of theory applying the linear interpolation in internal coordinates approach. They showed almost barrierless 1ÏÏâ excited-state reaction paths leading to conical intersections S0/S1 that is responsible for the internal conversion to the ground states of the reactant or the photoproduct.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1141, 5 August 2017, Pages 6-11
Journal: Journal of Molecular Structure - Volume 1141, 5 August 2017, Pages 6-11
نویسندگان
Ivan G. Shterev, Vassil B. Delchev,