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Rearrangement and fragmentation pathways of [C3H7Z]+ ions (Z = NH and S): are ion-neutral complexes important?

Chalk, Andrew; Mayer, R. John; Radom, Leo


High level ab initio calculations at the G2(ZPE = MP2) level have been used to characterize the potential energy surfaces for rearrangement/fragmentation of various [C3H8N]+ and [C3H7S]+ isomers. In contrast to the behavior in the corresponding [C3H7O]+ system, it is found that ion-neutral complexes are only of minor importance in determining the fragmentation characteristics. Either dissociation of such complexes occurs too fast due to a large barrier to their formation ([C3H8N]+ system), or...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
Source: International Journal of Mass Spectrometry
DOI: 10.1016/S1387-3806(99)00127-X


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