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Title: On the loss of a methyl radical from metastable dimethyl terephthalate molecular ions
Authors: Flammang, Robert ×
Dechamps, Noemie
Boulvin, Michael
Gerbaux, Pascal
Nam, Pham-Cam
Nguyen, Minh Tho #
Issue Date: Mar-2007
Publisher: Elsevier
Series Title: International Journal of Mass Spectrometry vol:261 issue:2-3 pages:134-139
Conference: date:Univ Mons, Organ Chem Lab, Ctr Mass Spectrometry, B-7000 Mons, Belgium; Univ Leuven, Dept Chem, B-3001 Louvain, Belgium; Univ Danang, Dept Chem Engn, Danang, Vietnam
Abstract: The MS/MS spectrum of the metastable molecular ions of dimethyl terephthalate I features an unexpected, quite intense, loss of a methyl radical. Using a combination of mass spectrometry techniques, it is shown that this process consists of a pseudo simple cleavage reaction isomerizing, in the first step, one of the two methoxycarbonyl substituents into a distonic ArC+(-OH)-OCH2 (center dot) (Ar = CH3O2C-C6H4-) connectivity. The final product is established to be protonated 5-carboxyphthalide. The overall mechanism of the methyl loss includes a sequence of five steps as supported by quantum chemical (DFT) calculations. (C) 2006 Elsevier B.V. All rights reserved.
ISSN: 1387-3806
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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