期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 113, 期 49, 页码 16077-16081出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp907906h
关键词
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资金
- Direccion General de Servicios de Computo Academico (DGSCA) at Universidad Nacional Autonoma de Mexico
- Instituto de Ciencia y Tecnologia del D.F.
The OOH radical reactions with allicin and its Cope elimination products (2-propenesulfenic acid and thioacrolein) in aqueous solution have been studied. The CBS-QB3 quantum chemistry method has been used, with geometries and frequencies at BHandHLYP/6-311++G(d,p) level and conventional transition state theory. 2-Propenesulfenic acid is predicted to be over 1000 times more reactive toward OOH radical than allicin (2.60 x 10(7) vs 7.38 x 10(3) L mol(-1) s(-1), at 298 K). Accordingly, our results strongly support the novel suggestion by Vaidya et al. (Angew. Chem., Int. Ed. 2009, 48, 157) that the active ingredient responsible for the free radical scavenging activity of garlic is actually 2-propenesulfenic acid and not allicin. In addition, direct reaction branching ratios and product distribution for the three studied reactions are proposed for the first time.
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