Article ID Journal Published Year Pages File Type
5418290 Journal of Molecular Structure: THEOCHEM 2006 6 Pages PDF
Abstract
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).
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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