Nguyen Huu Tho, Nguyen Vo Hieu Liem, Nguyen Thi Huynh Nhu, Nguyen Thi Hong, Ngo Vo Thanh, Nguyen Xuan Sang

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The reaction paths of the reaction between methyl radical and propanol-2 (i-C3H7OH) were investigated with the Density Functional Theory at B3LYP/6-311++G(3df,2p) level. There were seven reaction pathways which formed seven products including CH4 + (CH3)2COH, CH4 + (CH3)2CHO, CH4 + CH3CHOHCH2, CH3OH + CH3CHCH3, C2H6 + CH3CHOH, (CH3)2CH-O-CH3 + H and (CH3)3CH + OH. The analysis of the reaction paths and thermokinetic parameters shows that methane could be generated through three different paths. The removing of H-atom from secondary carbon atom in the propanol-2 molecule was the most favourable of these reaction paths.


Methyl, propanol-2, B3LYP, transition state


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