Theoretical Investigations on Mechanisms and Pathways of C(2)H(5)O(2) with BrO Reaction in the Atmosphere

In this work, feasible mechanisms and pathways of the C(2)H(5)O(2) + BrO reaction in the atmosphere were investigated using quantum chemistry methods, i.e., QCISD(T)/6-311++G(2df,2p)//B3LYP/6-311++G(2df,2p) levels of theory. Our result indicates that the title reaction occurs on both the singlet and...

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Detalles Bibliográficos
Autores principales: Lu, Chenggang, Tang, Yizhen, Zhang, Wei, Qu, Xunshuai, Fu, Zhihao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6100565/
https://www.ncbi.nlm.nih.gov/pubmed/29799497
http://dx.doi.org/10.3390/molecules23061268
Descripción
Sumario:In this work, feasible mechanisms and pathways of the C(2)H(5)O(2) + BrO reaction in the atmosphere were investigated using quantum chemistry methods, i.e., QCISD(T)/6-311++G(2df,2p)//B3LYP/6-311++G(2df,2p) levels of theory. Our result indicates that the title reaction occurs on both the singlet and triplet potential energy surfaces (PESs). Kinetically, singlet C(2)H(5)O(3)Br and C(2)H(5)O(2)BrO were dominant products under the atmospheric conditions below 300 K. CH(3)CHO(2) + HOBr, CH(3)CHO + HOBrO, and CH(3)CHO + HBrO(2) are feasible to a certain extent thermodynamically. Because of high energy barriers, all products formed on the triplet PES are negligible. Moreover, time-dependent density functional theory (TDDFT) calculation implies that C(2)H(5)O(3)Br and C(2)H(5)O(2)BrO will photolyze under the sunlight.

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