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An interacting quantum atom study of model S(N)2 reactions (X(–)···CH(3)X, X = F, Cl, Br, and I)
The quantum chemical topology method has been used to analyze the energetic profiles in the X(–) + CH(3)X → XCH(3) + X(–)S(N)2 reactions, with X = F, Cl, Br, and I. The evolution of the electron density properties at the BCPs along the reaction coordinate has been analysed. The interacting quantum a...
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| Pubblicato in: | J Comput Chem |
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| Autori principali: | , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
John Wiley and Sons Inc.
2017
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5836863/ https://ncbi.nlm.nih.gov/pubmed/29125196 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25098 |
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