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Insight into the reaction mechanism of CH 2 SH with HO 2 : A density functional theory study
Author(s) -
Bian He,
Zhang Honghong,
Pei Ling,
Wang Qian,
Wang Fang,
Zhang Yun,
Chen Jinshe
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26146
Subject(s) - singlet state , density functional theory , reaction rate constant , chemistry , transition state theory , quantum tunnelling , computational chemistry , molecule , work (physics) , reaction mechanism , transition state , atomic physics , chemical physics , thermodynamics , physics , quantum mechanics , kinetics , excited state , catalysis , organic chemistry , biochemistry
Density functional theory was adopted in this work to reveal the reaction mechanism of CH 2 SH with HO 2 . Reaction rate constants were computed from 200 to 2000 K using the transition state theory combined with Wigner and Eckart tunneling correction. Moreover, localized orbital locator, atoms in molecules and Mayer bond order analyses were used to study the essence of chemical bonding evolution. Eleven singlet paths and three triplet ones are located on the potential surface (PES). The results show that the main products on the singlet PES are 1 CH 2 S and H 2 O 2 , whereas on the triplet PES they are CH 3 SH + 3 O 2 , which are coincident with the similar reaction of CH 3 S and HO 2 . This conclusion is also supported by rate constant calculation results. Interestingly, all the possible paths are involved in the hydrogen transfer. The results have provided underlying insights to the analogous reactions and further experimental studies.