Unimolecular chemistry of oxazole and isoxazole radical cations in the gas phase: Combined experimental and molecular orbital study

…, G Bouchoux, Y Hoppilliard, S Humbert…

Index: Flammang, R.; Plisnier, M.; Bouchoux, G.; Hoppilliard, Y.; Humbert, S.; Wentrup, C. Organic Mass Spectrometry, 1992 , vol. 27, # 3 p. 317 - 325

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Citation Number: 9

Abstract

Abstract Molecular radical cations of oxazole (1) and isoxazole (2) dissociate by losing carbon monoxide or a hydrogen atom, respectively. These fragmentations were examined by use of tandem mass spectrometry, flash vacuum pyrolysis and ab initiomolecular orbital calculations. A multi-step mechanism is proposed which incorporates these new experimental and theoretical data. The case of methylated homologues of 1 and 2 is also ...