A theoretical study on gas-phase reactions of acrylic acid with chlorine atoms: mechanism, kinetics, and insights
2020
Sun, Jingyu | Xu, Yongzhang | Wu, Wenzhong | Chen, Fang | Sun, Yanan | Liu, Jiangyan | Shao, Youxiang | Tang, Yizhen
Chlorine atoms initiated oxidation reactions are significant for the removal of typical volatile organic compounds (VOCs) in the atmosphere. The intrinsic mechanisms of CH₂=CHCOOH + Cl reaction have been carried out at the CCSD(T)/cc-pVTZ//M06-2X/6-311++G(d,p) level. There are hydrogen abstraction and C-addition pathways on potential energy surfaces. By analyses, the addition intermediates of IM1(ClCH₂CHCOOH) and IM2(CH₂CHClCOOH) are found to be dominant. The secondary reactions of IM1 and IM2 have been discussed in the presence of O₃, O₂, NO, and NO₂. And we have also investigated the degradation mechanisms of ClCH₂CHO₂COOH with NO, NO₂, and self-reaction. Moreover, the atmospheric kinetics has been calculated by the variable reaction coordinate transition–state theory (VRC-TST). As a result, the rate constants show negative temperature and positive pressure dependence. The atmospheric lifetime and global warming potentials of acrylic acid have been calculated. Overall, the current study elucidates a new mechanism for the atmospheric reaction of chlorine atoms with acrylic acid.
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