The distonic HC+ (OH) OĊH2 radical cation: a stable isomer of ionized methyl formate
✍ Scribed by R. Flammang; M. Plisnier; G. Leroy; M. Sana; Minh Tho Nguyen; L.G. Vanquickenborne
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 677 KB
- Volume
- 186
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The distonic radical cation HC+ (OH)ObH,, an isomer of ionized methyl formate HC(O)OCH$', 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/6-3 IG** 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.