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

Main Article Content

Abstract

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.


Keywords


Methyl, propanol-2, B3LYP, transition state


References


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