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Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH(3)CN Reaction
[Image: see text] We investigate the reaction pathways of the Cl + CH(3)CN system: hydrogen abstraction, methyl substitution, hydrogen substitution, and cyanide substitution, leading to HCl + CH(2)CN, ClCN/CNCl + CH(3), ClCH(2)CN + H, and CH(3)Cl + CN, respectively. Hydrogen abstraction is exothermi...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9109142/ https://www.ncbi.nlm.nih.gov/pubmed/35482972 http://dx.doi.org/10.1021/acs.jpca.2c01376 |