THEORETICAL STUDY ON THE REACTION MECHANISM OF CO2 FORMATION FROM ACYLOXY RADICALS

Nguyen Thi Minh Hue

Abstract


The decomposition mechanism of acyloxy radicals has been studied by the Density Functional Theory (DFT) using B3LYP functional in conjunction with the 6-311++G(d,p) and 6-311++G(3df,2p) basis sets. The potential energy profiles for reaction systems were generally established. Calculated results indicate that the formation of products including hydrocarbon radicals and CO2 molecule is energetically favored. The rate of decomposition increases with the number of carbon in non-cyclic saturated acyloxy radicals. Calculated enthalpies and Gibbs free energies of reactions well agree with experimental values. This study is a contribution to the understanding of the reaction mechanism of decomposition of acyloxy radicals in atmosphere and combustion chemistry.

 


Keywords


reaction mechanism, acyloxy radical, density functional theory.

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DOI: https://doi.org/10.15625/2525-2518/55/6A/12370 Display counter: Abstract : 129 views. PDF : 92 views.

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Published by Vietnam Academy of Science and Technology