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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

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