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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/22991

Title: Reaction mechanisms and kinetics of the O-2 addition pathways to the main thiophene-OH adduct: a theoretical study
Authors: Shiroudi, Abolfazl
Deleuze, Michael S.
Issue Date: 2016
Abstract: Density functional theory, along with the ωB97XD and UM06-2x exchange-correlation functional, has been used to study the reaction mechanisms and kinetics of the atmospheric oxidation of the main (kinetically dominant) thiophene-OH adduct [C4H4S-OH]• (R1) by molecular oxygen in its triplet electronic ground state. Kinetic rate constants and branching ratios under atmospheric pressure and in the fall-off regime have been calculated by means of transition state theory (TST), variational transition state theory (VTST) and statistical Rice−Ramsperger−Kassel−Marcus (RRKM) theory. In line with the computed energy profiles, the dominant process under both the thermodynamic and kinetic control of the reaction is O2 addition at the C5 position in syn mode. The computed branching ratios indicate that the regioselectivity of the reaction decreases with increasing temperature and decreasing pressure.
Notes: Shiroudi, A (reprint author), Islamic Azad Univ, East Tehran Branch, Young Researchers & Elite Club, Tehran, Iran. shiroudi@gmail.com
URI: http://hdl.handle.net/1942/22991
Link to publication: http://www.ingentaconnect.com/content/stl/prk/2016/00000041/00000004/art00008
DOI: 10.3184/146867816X14754978258571
ISI #: 000389284200008
ISSN: 1468-6783
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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