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Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical |
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| Authors: | Díaz Mario G Andrada Matías F Vega-Hissi Esteban G Martinez Juan C Garro |
| Institution: | 1.IMIBIO, CONICET, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 915, 5700, San Luis, Argentina ;2.Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 915, 5700, San Luis, Argentina ; |
| Abstract: | Structural Chemistry - An in silico analysis of the oxidation mechanism of allyl methyl disulfide (AMDS) by hydroxyl radical was achieved at DFT level using B3LYP, CAM-B3LYP, M06-2X, and BMK... |
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