Probing of sequential atmospheric degradation of chlorine radical initiated 1,8-cineole in the presence of O2 and NO radical with the emission of secondary pollutions
Abstract
1,8-cineole is an essential monoterpene cyclic ether which is released into the troposphere by many types of plants. It interacts with several atmospheric oxidants because of which is removed from the troposphere via oxidation. The oxidation of 1,8-cineole with Cl radical and the subsequent addition of atmospheric O2 and NO radical with the intermediates are studied using the quantum chemical method. Further, the thermodynamic parameters of 1,8-cineole, such as enthalpy and Gibbs free energy are calculated for all initial and subsequent reactions to facilitate perspicacity. The dissociation and formation of chemical bonds during H abstraction from 1,8-cineole at C2, C6, and C8 sites are described using Mayer bond order analysis. The reaction force analysis demonstrates that the structural rearrangement is dominant with the yield percentages of 85%, 50.80%, and 96.9% over electron reordering with the yield percentages of 15%, 49.19%, and 3.03% respectively in the H abstraction reaction of 1,8-cineole. In the temperature range of 278-350 K, the total CVT/SCT rate constant is calculated to be 2.94×10-12 cm3/molecule/sec, which is consistent with the experimentally available value of 2.2×10-10 cm3/molecule/sec. At 298 K, branching ratios of rate constant of alkyl radical intermediates I1A, I1B, and I1C are calculated with the percentage of 42.19%, 21.52%, and 36.29% respectively, which suggest that the Cl addition to the C2 site contributes more to the total rate constant rather…
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