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High-Level Systematic Ab Initio Comparison of Carbon- and Silicon-Centered S(N)2 Reactions
[Image: see text] We characterize the stationary points along the Walden inversion, front-side attack, and double-inversion pathways of the X(–) + CH(3)Y and X(–) + SiH(3)Y [X, Y = F, Cl, Br, I] S(N)2 reactions using chemically accurate CCSD(T)-F12b/aug-cc-pVnZ [n = D, T, Q] levels of theory. At the...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8591615/ https://www.ncbi.nlm.nih.gov/pubmed/34709818 http://dx.doi.org/10.1021/acs.jpca.1c07574 |