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Mechanistic and Kinetic Study on the Reaction of Thiophene (C 4 H 4 S) with O( 3 P)
Author(s) -
Zhang Yunju,
Sun Yuxi,
Huang Baomei,
Wang Zhiguo
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201801291
Subject(s) - reaction rate constant , thiophene , chemistry , transition state theory , branching (polymer chemistry) , atmospheric temperature range , kinetic energy , branching fraction , reaction mechanism , computational chemistry , kinetics , thermodynamics , atomic physics , physics , organic chemistry , quantum mechanics , catalysis
Abstract The mechanism for the reaction of Thiophene + O( 3 P) has been investigated using BMC‐CCSD//M06‐2X/6‐311++G(d,p) method in combination with multichannel Rice‐Ramsperger‐Kassel‐Marcus theory and transition‐state theory. The title reaction included three manners, namely, α‐C‐addition, β‐C‐addition, and direct H‐abstraction. The rate constants and branching ratios for eight product channels are calculated. It is predicted that the formation of P1 is dominant at the whole temperature range. The formation of P4+H channel may become competitive at some temperature range. The total rate constants show pressure‐independent, while the individual rate constants were affected by pressure.