Abstract
AbstractThe unimolecular dissociations of the two isomeric ions, [CH3 CH2 CHNH2]+, 1, and [CH3 CH2 NHCH2]+, 2, were re‐examined. Molecular orbital calculations (MP2/6–311 + G**//HF/6–31G* + ZPE level) were used to characterize the corresponding potential energy profiles and, in order to understand the various kinetic effects observed, RRKM calculations were also undertaken. The experimental picture was completed by a Fourier transform ion cyclotron resonance mass spectrometry investigation on the system [CH2CHCH2]+ + NH3. A prominent result is that the elimination of an ethene molecule from metastable ions 1 and 2 occurs via two ion‐neutral complexes involving [CH2 NH2]+ and C2H4 species. In the former case, this intermediate structure looks like a corner protonated cyclopropylamine. In the latter, the data confirm the earlier proposal of Bowen et al. that the reaction is mediated by a proton‐bound complex [C2H4 …︁H…︁NHCH2]+.
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