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New insights into the mechanism and kinetics of the addition reaction of unsaturated Criegee intermediates to CF3COOH and tropospheric implications.
Lily, Makroni; Lv, Xiaofan; Chandra, Asit K; Tsona Tchinda, Narcisse; Du, Lin.
Afiliación
  • Lily M; Environment Research Institute, Shandong University, Qingdao, 266237, China. lindu@sdu.edu.cn.
  • Lv X; Environment Research Institute, Shandong University, Qingdao, 266237, China. lindu@sdu.edu.cn.
  • Chandra AK; Department of Chemistry, North-Eastern Hill University, Shillong 793 022, India. akchandra@nehu.ac.in.
  • Tsona Tchinda N; Environment Research Institute, Shandong University, Qingdao, 266237, China. lindu@sdu.edu.cn.
  • Du L; Environment Research Institute, Shandong University, Qingdao, 266237, China. lindu@sdu.edu.cn.
Environ Sci Process Impacts ; 26(4): 751-764, 2024 Apr 24.
Article en En | MEDLINE | ID: mdl-38465670
ABSTRACT
In this work, we have investigated the mechanism, thermochemistry and kinetics of the reaction of syn-cis-CH2RzCRyCO+O- (where Rz, Ry = H, CH3-) unsaturated Criegee intermediates (CIs) with CF3COOH using quantum chemical methods. The rate coefficients for the barrierless reactions were calculated using variable reaction coordinate variational transition state theory (VRC-VTST). For the syn-cis-CH2RzCRyCO+O- conformation in which conjugated CC and CO double bonds are aligned with each other, we propose a new pathway for the unidirectional addition of an OC-OH molecule (CF3COOH) to the CC double bond of syn-cis-CH2RzCRyCO+O-. The rate coefficient for the 1,4-CC addition reaction at 298 K is ∼10-10 to 10-11 cm3 s-1, resulting in the formation of CF3C(O)OCH2CRzRyCOOH trifluoroacetate alkyl allyl hydroperoxide (TFAAAH) as a new transitory adduct. It can act as a precursor for the formation of secondary organic aerosols (SOAs). This novel TFAAAH hydroperoxide was identified through a detailed quantum chemical study of the 1,4-addition mechanism and will provide new insights into the significance of the 1,4-addition reaction of unsaturated Cls with trace tropospheric gases on -CRzCH2 vinyl carbon atoms.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Atmósfera Idioma: En Revista: Environ Sci Process Impacts Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Atmósfera Idioma: En Revista: Environ Sci Process Impacts Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido