Ab initio calculations are carried out at UB3LYP/6-311CCG (3df, 2p) levels of theory, on electroc... more Ab initio calculations are carried out at UB3LYP/6-311CCG (3df, 2p) levels of theory, on electrocyclic thermal cleavage of four (S) derivatives of diaziridines, 1 X-R , to their corresponding (Z) and (E) azomethine imides (2 X-Z , 2 X-E , 3 X-Z and 3 X-E ), where XZ-H, -Me, t-Bu and Ph. Cleavage of 1 X-R Series to 2 X-Z (Path 1) emerged as the more favored, for producing the most stable products, 2 X-Z . In IRC calculations that were shown in Paths 1 and 2, C 6 -N 1 bond was cleavage, before reaching reaction rate determinating step (transition state). q (S. Arshadi).
Ab initio calculations are carried out at UB3LYP/6-311CCG (3df, 2p) levels of theory, on electroc... more Ab initio calculations are carried out at UB3LYP/6-311CCG (3df, 2p) levels of theory, on electrocyclic thermal cleavage of four (S) derivatives of diaziridines, 1 X-R , to their corresponding (Z) and (E) azomethine imides (2 X-Z , 2 X-E , 3 X-Z and 3 X-E ), where XZ-H, -Me, t-Bu and Ph. Cleavage of 1 X-R Series to 2 X-Z (Path 1) emerged as the more favored, for producing the most stable products, 2 X-Z . In IRC calculations that were shown in Paths 1 and 2, C 6 -N 1 bond was cleavage, before reaching reaction rate determinating step (transition state). q (S. Arshadi).
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