Record number :
Title of article :
Thermodynamic and kinetic studies of hydroxyl radical reaction with bromine oxide using density functional theory
Author/Authors :
Ali، نويسنده , , Mohamad Akbar and Rajakumar، نويسنده , , B.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2011
Pages :
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Abstract :
Thermodynamic properties such as enthalpies, Gibb’s free energies, entropies of BrO + OH reaction and rate coefficients were computed using density functional theory, viz. B3LYP/6-311G(2df,2pd) and mPW1PW91/6-311G(2df, 2pd) level of theories. Geometries of reactants, intermediates, transitions states and products were optimized using these theories. Twelve different transitions states were identified using both the theories and confirmed by intrinsic reaction coordinate (IRC) calculations. Reaction mechanism of BrO + OH was explored using two reaction paths namely channel 1 (producing HO2 + Br) and channel 2 (producing HBr + O2). on channel 2 is found to be four times faster than reaction channel 1. The rate coefficient for the title reaction was computed to be k = (1.81 ± 0.17) × 10−13 [exp (1532 ± 25)/T] cm3 molecule−1 s−1 in the temperature range of 200 and 400 K using B3LYP/6-311G(2df,2pd) level of theory. Theoretically computed enthalpy of the reaction and rate coefficients using B3LYP/6-311G(2df,2pd) level of theory were found to be in good agreement with the experimentally measured ones.
Keywords :
Thermodynamic properties , Rate coefficient , DFT , Bromine oxide , Hydroxyl radical reaction , B3LYP and mPW1PW91 functionals
Journal title :
Computational and Theoretical Chemistry
Serial Year :
Link To Document :