Title: A specific gas-phase substitution reaction between enol radical cations and t-butyl nitrite
Authors: Gerbaux, P ×
Wantier, P
Cam, PN
Nguyen, Minh Tho
Bouchoux, G
Flammang, R #
Issue Date: 2004
Series Title: European journal of mass spectrometry vol:10 issue:6 pages:889-898
Conference: date:Univ Mons, Organ Chem Lab, B-7000 Mons, Belgium; Univ Louvain, Dept Chem, B-3001 Heverlee, Belgium
Abstract: Ion-molecule reactions between ionized carbonyl compounds or ionized enols with t-butyl nitrite allow a clear-cut distinction to be made between both these isomeric structures. The most relevant difference between the observed reactions is the formal substitution of a hydrogen atom by nitric oxide in the enol ions. Collisional activation experiments on the product ions are interpreted in terms of alpha-nitroso carbonyl structures. However, a quantum chemical investigation at the B3LYP/6-311++G(d,p) level of theory shows that ionized alpha-nitroso carbonyl and vinyl nitrite structures may isomerize provided they contain ca 60 kj mol(-1) of internal energy. It is, therefore, possible that both structures are generated in the substitution reaction.
ISSN: 1469-0667
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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