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A theoretical study on gas-phase reactions of acrylic acid with chlorine atoms: mechanism, kinetics, and insights.
- Source :
- Environmental Science & Pollution Research; May2020, Vol. 27 Issue 13, p15772-15784, 13p
- Publication Year :
- 2020
-
Abstract
- Chlorine atoms initiated oxidation reactions are significant for the removal of typical volatile organic compounds (VOCs) in the atmosphere. The intrinsic mechanisms of CH<subscript>2</subscript>=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(ClCH<subscript>2</subscript>CHCOOH) and IM2(CH<subscript>2</subscript>CHClCOOH) are found to be dominant. The secondary reactions of IM1 and IM2 have been discussed in the presence of O<subscript>3</subscript>, O<subscript>2</subscript>, NO, and NO<subscript>2</subscript>. And we have also investigated the degradation mechanisms of ClCH<subscript>2</subscript>CHO<subscript>2</subscript>COOH with NO, NO<subscript>2</subscript>, 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09441344
- Volume :
- 27
- Issue :
- 13
- Database :
- Complementary Index
- Journal :
- Environmental Science & Pollution Research
- Publication Type :
- Academic Journal
- Accession number :
- 142972751
- Full Text :
- https://doi.org/10.1007/s11356-020-08100-z