| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1195369 | Journal of the American Society for Mass Spectrometry | 2006 | 8 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Noémie Dechamps, Robert Flammang, Pascal Gerbaux, Pham-Cam Nam, Minh-Tho Nguyen,