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

Authors

  • Nguyen Thi Minh Hue

DOI:

https://doi.org/10.15625/2525-2518/55/6A/12370

Keywords:

reaction mechanism, acyloxy radical, density functional theory.

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.

 

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Published

2018-04-23

How to Cite

Minh Hue, N. T. (2018). THEORETICAL STUDY ON THE REACTION MECHANISM OF CO2 FORMATION FROM ACYLOXY RADICALS. Vietnam Journal of Science and Technology, 55(6A), 105. https://doi.org/10.15625/2525-2518/55/6A/12370