Fragmentation reactions in the 1-nitropropane radical cation induced by γ-hydrogen shift: Ab initio study
作者： R.V. Tsyshevsky , G.G. Garifzianova , A.G. Shamov , G.M. Khrapkovskii
DOI: 10.1016/J.IJMS.2014.06.002
关键词: Ab initio 、 Polyatomic ion 、 Chemistry 、 Ion 、 Radical ion 、 Computational chemistry 、 Mass spectrometry 、 Reaction rate constant 、 McLafferty rearrangement 、 Fragmentation (mass spectrometry) 、 Physical and Theoretical Chemistry 、 Instrumentation (computer programming) 、 Spectroscopy 、 Condensed matter physics
摘要: Abstract Three main primary fragmentation channels of molecular ion ( m / z > 89) 1-nitropropane induced by γ-hydrogen shift: (1) McLafferty rearrangement, (2) formation nitric oxide and (3) detachment hydroxyl transfer were studied employing ab initio UMP2 level theory. Gibbs energies for all stationary points computed using CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ technique. Results obtained in the course present theoretical study give additional support to stepwise mechanism rearrangement which has recently sparked much argument mass spectrometry community. We have performed first time, reaction pathways loss from 89 accompanied four five-membered heterocyclic cations with 72. Rice–Ramsperger–Kassel–Marcus (RRKM) theory was employed calculation unimolecular rate constants channels.
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