The Isomerization of syn-CH_2=CHOH Reaction

The potential energy surface for the isomerization of syn-CH2=CHOH reaction was studied by ab initio,in which the barrier heights,reaction energies,and geometrical parameters of the reactant,products,and transition states were investigated theoretically.The calculated height of barrier is good agreement with the previous literature value.For the isomerization of syn-CH2=CHOH reaction process,syn-CH2=CHOH produces anti-CH2CHOH via the transition state,TS1,with the barrier of 4.6 kcal/mol,yields CH3CHO via the transition state,TS2,with the barrier of 56.6 kcal/mol and CH3COH via the transition state,TS3,with the barrier of 68.2 kcal/mol.