A computational study on the reaction mechanism of C2H5S with HO2

作者：Zhang, Yue^*; Zhang, Wei; Zhang, Tianlei; Tian, Wenxin; Wang, Wenliang

来源：Computational and Theoretical Chemistry, 2012, 994: 65-72.

DOI：10.1016/j.comptc.2012.06.016

• C2H5S
• HO2
• Reaction mechanism
• Hydrogen abstraction reaction
• Addition-elimination reaction

The mechanism of the reaction of the radical C2H5S with the radical HO2 has been investigated theoretically by means of the density functional theory (DFT) and coupled cluster theory (CC). The geometries of all the stationary points and the selected points along the potential energy surfaces for the reaction of C2H5S with HO2 were optimized at the B3LYP/6-311G(2d,p) level of theory. The harmonic vibrational frequencies of all the stationary points were calculated at the above same level of theory. The single point energies were further refined at the CCSD(T)/aug-cc-pVDZ level of theory based on the B3LYP/6-311G(2d,p) optimized geometries. Eight possible reaction pathways including eleven reaction channels on both the singlet and triplet potential energy profiles for the title reaction were explored. The calculated results indicated that Path R4, the formation of the products C2H5SO + OH on the singlet potential energy profile, is likely to be the most favorable channel among Path R1 similar to 4, and Path R5, hydrogen abstraction of HO2 by the S atom of CH3CH2S, is the most favorable among Path R5 similar to 8 on the triplet potential energy profile. The major products of the reaction may be C2H5SH, O-3(2), C2H5SO and OH.

• 出版日期2012-8-15
• 单位陕西师范大学