期刊
JOURNAL OF MASS SPECTROMETRY
卷 44, 期 8, 页码 1224-1233出版社
WILEY
DOI: 10.1002/jms.1600
关键词
fragmentation; theoretical calculations; quinone; gas-phase acidity
资金
- Brazilian foundations FAPESP
- CAPES
- CNPq
- FAPESP [05/01572-1]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [05/01572-1] Funding Source: FAPESP
Gas-phase dissociation pathways of deprotonated 1,4-naphthoquinone (NQ) derivatives have been investigated by electrospray ionization tandem mass spectrometry (ESI-MS/MS). The major decomposition routes have been elucidated on the basis of quantum chemical calculations at the B3LYP/6-31+G(d,p) level. Deprotonation sites have been indicated by analysis of natural charges and gas-phase acidity. NQ anions underwent an interesting reaction under collision-induced dissociation conditions, which resulted in the radical elimination of the lateral chain, in contrast with the even-electron rule. Possible pathways have been suggested, and their mechanisms have been elucidated on the basis of Gibbs energy and enthalpy values for the anions previously described at each pathway. Copyright (C) 2009 John Wiley & Sons, Ltd.
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