Theoretical study on the mechanism for the reaction of OH with CH2CHCH2CH2OH

The reaction mechanism of OH radicals with CH2CHCH2CH2OH on the ground electronic state has been studied at the QCISD(T)/6-311++G(d,p) level of theory based on the geometric parameters optimized at the MP2(full)/6-311G(d,p) level of theory. Two types of reactions including the hydrogen abstraction and the addition-elimination reaction have been considered. The calculational results indicate that the formations of IM1(CH2(OH)CHCH2CH2OH) and IM2 (CH2CH(OH)CH2CH2OH) in the addition process via van der Waals complex PC3 will be more favorable than the abstraction reactions at room temperature. The formations of P20 (HCHO + CH3CH(OH)CH2) and P19 (CH3CHOH + CH(OH)CH2) initiated from IM2 will be the most favorable reaction paths, whereas the hydrogen abstraction products of P6 (CH2CHCH2CHOH(I)) + H2O via indirect mechanism and the dissociation products of P11 (CH2CH2CH2OH + HCHO) via TS7-P11 initiated from IM1 will be the minor ones.