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The cyclohexadienylidenemethanone radical cation is a more stable distonic isomer of ionized benzaldehyde |
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| Authors: | Robert Flammang, No mie Dechamps, Pascal Gerbaux, Pham Cam Nam,Minh Tho Nguyen |
| Affiliation: | aLaboratory of Organic Chemistry – Center for Mass Spectrometry, University of Mons-Hainaut, Avenue Maistriau 19, B-7000 Mons, Belgium bDepartment of Chemical Engineering, University of Danang, Danang, Viet Nam cDepartment of Chemistry, and Mathematical Modeling and Computational Science Center (LMCC), University of Leuven, B-3001 Leuven, Belgium |
| Abstract: | Quantum chemical calculations (G3B3 and B3LYP/6-311++G(d,p)) and tandem mass spectrometric experiments demonstrate the higher stability of 1,3-cyclohexadienylidenemethanone radical cation compared to ionized benzaldehyde. Characterized by a heat of formation of 833 kJ mol−1 (at 298 K), this ketene C7H6O+ isomer is found 43 kJ mol−1 more stable. It has been generated by ion/molecule reaction between ionized benzaldehyde and neutral methanol, a new example of proton transport catalysis tautomerization. The greater stability of the ketene ion is due to the low IE of the neutral (7.49 eV). |
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