کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418290 1506987 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Diaziridines thermal cleavage possibilities: Disrotatory or conrotatory?
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Diaziridines thermal cleavage possibilities: Disrotatory or conrotatory?
چکیده انگلیسی
Ab initio calculations are carried out at UB3LYP/6-311++G (3df, 2p) levels of theory, on electrocyclic thermal cleavage of four (S) derivatives of diaziridines, 1X-R, to their corresponding (Z) and (E) azomethine imides (2X-Z, 2X-E, 3X-Z and 3X-E), where X=-H, -Me, t-Bu and Ph. Cleavage of 1X-R Series to 2X-Z (Path 1) emerged as the more favored, for producing the most stable products, 2X-Z. In IRC calculations that were shown in Paths 1 and 2, C6-N1 bond was cleavage, before reaching reaction rate determinating step (transition state).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 770, Issues 1–3, 29 September 2006, Pages 7-12
نویسندگان
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