title: Decarboxylation of metastable methyl benzoate molecular ions.
abstract: By using a combination of mass spectrometric methodologies and density functional theory calculations [DFT/B3LYP/6-311 ++ G(d, p)], it is proposed that the decarboxylation of metastable methyl benzoate molecular ions occurs via distonic and ion-neutral complex (INC) intermediates. The same INC involving a complex between the benzyl radical and protonated carbon dioxide is also generated upon decarboxylation of metastable phenylacetic acid molecular ions. Internal proton transfer within the INC produces in fine a mixture of toluene and isotoluene radical cations.
authors.affiliation: Laboratory of Organic Chemistry, University of Mons-Hainaut, Avenue Maistriau 19, B-7000, Mons, Belgium.
authors.forename: Noémie
authors.initials: N
authors.lastname: Dechamps
authors.affiliation: Laboratory of Organic Chemistry, University of Mons-Hainaut, Avenue Maistriau 19, B-7000, Mons, Belgium.
authors.forename: Robert
authors.initials: R
authors.lastname: Flammang
authors.affiliation: Laboratory of Organic Chemistry, University of Mons-Hainaut, Avenue Maistriau 19, B-7000, Mons, Belgium. pascal.gerbaux@umh.ac.be.
authors.forename: Pascal
authors.initials: P
authors.lastname: Gerbaux
authors.affiliation: Department of Chemistry, University of Leuven, Leuven, Belgium.
authors.forename: Pham-Cam
authors.initials: PC
authors.lastname: Nam
authors.affiliation: Department of Chemistry, University of Leuven, Leuven, Belgium.
authors.forename: Minh-Tho
authors.initials: MT
authors.lastname: Nguyen