Premium
Mechanistic and kinetic study on the reaction of Furan with O( 3 P)
Author(s) -
Zhang Yunju,
Sun Yuxi
Publication year - 2018
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3864
Subject(s) - chemistry , reaction rate constant , furan , kinetics , kinetic energy , computational chemistry , ab initio , thermodynamics , organic chemistry , physics , quantum mechanics
The ab initio and DFT methods together with the multichannel RRKM‐TST theories with the FORTRAN code were employed to investigate the mechanisms and kinetics of Furan + O( 3 P) reaction. Eight product channels (2 H‐abstraction product channels and 6 addition/elimination product channels) have been identified, and the addition/elimination is dominant both thermodynamic and kinetic consideration. The major channels are the O( 3 P) addition to the (α)‐C and (β)‐C atom of Furan to form IM1 and IM2, and then dissociate to P1 + H and P4 + H by breaking (α)‐C―H and (β)‐C―H bond, respectively. The rate constants vary with temperature, and the total rate constants exhibit positive temperature dependence. The calculated results indicated that the total rate constants were not affected by pressure and the individual rate constants were affected by pressure.