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|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|
|Citation: ||PROGRESS IN REACTION KINETICS AND MECHANISM, 41(4), p. 398-417|
|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.
|Link to publication: ||http://www.ingentaconnect.com/content/stl/prk/2016/00000041/00000004/art00008|
|ISI #: ||000389284200008|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
|Peer-reviewed author version||1.08 MB||Adobe PDF|
|Published version||1.81 MB||Adobe PDF|
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