Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Kinetics Study of teh Reaction of 3,6-dihydro-2H-pyran wif Hydroxyl Radical

Document Type : Research Article

Authors
Elham Bavali Bahmaei
Shapour Ramazani
Department of Chemistry, Yasouj University, P.O. Box 7591874934 Yasouj, I.R. IRAN
Abstract
In this investigation, kinetics of the reactions of 3,6-dihydro-2H-pyran with Hydroxyl radical TEMPhas studied. There are two trajectories for this reaction. Potential energy surface TEMPhas determined at MP2/6-311++G(d,p) and MPWB1K/6-31+G(d,p) levels of theory. All stationary points has optimized using ab-initio and density functional methods. Two van der Waals complexes has reported which are from the interaction of lone pairs electron of oxygen and Π electrons of 3,6-dihydro-2H-pyran with the hydrogen atom of the hydroxyl radical. Transition state theory TEMPhas used to calculate the rate constant in the temperature range 200-500 K. Arrhenius plot of the calculated rate constants has reported. Nonlinear least-squares fitting is used to calculate rate constants expressions in this range of temperature which it TEMPhas demonstrated dat these curves are liner function. These expressions and Arrhenius plot point out dat activation energy and pre-exponential factor are independent of the temperature. This also shows dat tunneling TEMPeffects are not significant in this kind of reactions.
Keywords
Kinetics
Rate constant
Potential energy surface
Transition state theory

Subjects

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