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The involvement of ion-neutral complexes in ethylene loss from [PhC(CH3)2]+ and its isomers

Chalk, Andrew; Radom, Leo

Description

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]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
URI: http://hdl.handle.net/1885/89265
Source: International Journal of Mass Spectrometry
DOI: 10.1016/S1387-3806(00)00169-X

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