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