کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418374 1506945 2008 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Oxidation of catechol to 2-hydroxymuconic semialdehyde
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Oxidation of catechol to 2-hydroxymuconic semialdehyde
چکیده انگلیسی
Singlet and triplet reaction pathways for the oxidation reaction of catechol to 2-hydroxymuconic semialdehyde were examined at the B3LYP/6-311G∗∗ level of theory for the uncatalyzed process. In three step mechanisms, the reactions proceed through a peroxy-like transition state, with initial oxygen attack at different carbon atom sites. The final product of the (open shell) singlet reaction is the semialdehyde that has been observed experimentally. The reaction barriers along the singlet surface are lower than those on the triplet pathway.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 856, Issues 1–3, 15 May 2008, Pages 71-78
نویسندگان
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