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Computational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species
A detailed computational study of the atmospheric reaction of the simplest Criegee intermediate CH(2)OO with methane has been performed using the density functional theory (DFT) method and high-level calculations. Solvation models were utilized to address the effect of water molecules on prominent r...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7490386/ https://www.ncbi.nlm.nih.gov/pubmed/32929159 http://dx.doi.org/10.1038/s41598-020-71881-3 |