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Title: THE DISTONIC HC+ (OH)OCH2 RADICAL CATION - A STABLE ISOMER OF IONIZED METHYL FORMATE
Authors: FLAMMANG, R ×
PLISNIER, M
LEROY, G
SANA, M
Nguyen, Minh Tho
VANQUICKENBORNE, LG #
Issue Date: 1991
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:186 issue:4-5 pages:393-400
Conference: date:UNIV LOUVAIN,DEPT CHEM,CELESTIJNENLAAN 200F,B-3001 LOUVAIN,BELGIUM; UNIV MONS HAINAUT,CHIM ORGAN LAB,B-7000 MONS,BELGIUM; CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN,BELGIUM
Abstract: The distonic radical cation HC+ (OH)OCH2, an isomer of ionized methyl formate HC(O)OCH3+., has been generated from fragmentation of ionized isobutyl formate and ionized 2-methylbutyl formate and characterized by collisional activation (CA) and neutralization-reionization (NR) mass spectrometries. A mixture of both methyl formate and distonic radical cations has been detected following ionization of methyl formate. MO calculations at the UHF/6-31G** level showed that the distonic species is more stable its conventional isomer and that the energy difference between both isomers is essentially due to the difference of the O-H and C-H energies.
ISSN: 0009-2614
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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