Origins of Stereoselective Carbene 1,2-Shifts and Cycloadditions of 1,2-Dichloroethylidene: A Theoretical Model Based on CBS-Q and B3LYP Calculations

摘要

The experimental results can be explained by an alternative model in which 18.7/100 of the diazirine precursor produces alkene product without intervention of the carbene. Becke3LYP/6-31g~* calculations on the 1, 2-shift of hydrogen concerted with loss of nitrogen and on rearrangement of the diazirine to a diazo intermdiate show that these processes are not likely to be the alternative pathways.