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Title: Gas-phase chemistry of protonated ethylamine: A mass spectrometric and molecular orbital study
Authors: Bouchoux, G ×
Djazi, F
Nguyen, Minh Tho
Tortajada, J #
Issue Date: 1996
Publisher: AMER CHEMICAL SOC
Series Title: Journal of physical chemistry vol:100 issue:9 pages:3552-3556
Conference: date:UNIV LOUVAIN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM; UNIV PARIS 06,CHIM ORGAN STRUCT LAB,F-75006 PARIS,FRANCE; CTR UNIV,BISKRA 07000,ALGERIA
Abstract: The unimolecular dissociation of protonated ethylamine, [CH3CH2NH3](+), 1, has been examined by both mass spectrometric techniques and molecular orbital calculations. Metastable dissociations of various deuterated species demonstrate that the loss of ethene from 1 involves specifically a transfer of a hydrogen atom from the methyl to the NH2 group. A very limited scrambling (4%) of the hydrogen atoms of the ethyl moiety is observed. Ab initio molecular orbital calculations have been performed at the MP4SDTQ/6-311G**//MP2/6-31G*+ZPE level of theory to examine the mechanism of the unimolecular dissociation of ions 1. It appears that 1 loses a molecule of ethene after a rate-determining isomerization into a proton-bound complex: [C2H4 ...-NH4](+), 2. The marginal hydrogen scrambling is accounted for by 1,2-H shifts on the ethyl group inside a second, loosely bonded, complex involving an ethyl cation and a molecule of ammonia: [C2H5 ... NH3](+), 3.
ISSN: 0022-3654
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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