Chalk, Andrew; Radom, Leo
High-level ab initio calculations at the G2(MP2,SVP) level have been used to characterize the potential energy surface for ethylene loss from various [C9H11]+ ions. There is good agreement between the theoretical predictions and available experimental thermochemical data. We have characterized an alternative pathway to the phenylated cyclopropane mechanism originally proposed to explain the results of 13C-labeling studies of ethylene elimination from [PhC(CH3)2]+. This alternative mechanism is...[Show more]
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