Abstraction kinetics of H-atom by OH radical from pinonaldehyde (C10H16O2): ab initio and transition-state theory calculations

The Journal of Physical Chemistry. a
Manas Ranjan Dash, B Rajakumar

Abstract

The kinetics and abstraction rate coefficients of hydroxyl radical (OH) reaction with pinonaldehyde were computed using G3(MP2) theory and transition-state theory (TST) between 200 and 400 K. Structures of the reactants, reaction complexes (RCs), product complexes (PCs), transition states (TSs), and products were optimized at the MP2(FULL)/6-31G* level of theory. Fifteen transition states were identified for the title reaction and confirmed by intrinsic reaction coordinate (IRC) calculations. The contributions of all the individual hydrogens in the substrate molecule to the total reaction are computed. The quantum mechanical tunneling effect was computed using Wigner's and Eckart's methods (both symmetrical and unsymmetrical methods). The reaction exhibits a negative temperature dependent rate coefficient, k(T) = (1.97 ± 0.34) × 10(-13) exp[(1587 ± 48)/T] cm(3) molecule(-1) s(-1), k(T) = (3.02 ± 0.56) × 10(-13) exp[(1534 ± 52/T] cm(3) molecule(-1) s(-1), and k(T) = (4.71 ± 1.85) × 10(-14) exp[(2042 ± 110)/T] cm(3) molecule(-1) s(-1) with Wigner's, Eckart's symmetrical, and Eckart's unsymmetrical tunneling corrections, respectively. Theoretically calculated rate coefficients are found to be in good agreement with the experimenta...Continue Reading

References

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Oct 28, 2010·The Journal of Physical Chemistry. a·Hongyan Sun, Chung K Law

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Citations

Dec 18, 2014·Physical Chemistry Chemical Physics : PCCP·Manas Ranjan Dash, B Rajakumar
Jun 3, 2016·The Journal of Physical Chemistry. a·M P WalavalkarS Dhanya
May 16, 2013·Physical Chemistry Chemical Physics : PCCP·Jonas ElmKurt V Mikkelsen
May 4, 2013·The Journal of Physical Chemistry. a·G Srinivasulu, B Rajakumar

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