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Nonenzymatic and enzymatic hydrolysis of alkyl halides: A theoretical study of the S(N)2 reactions of acetate and hydroxide ions with alkyl chlorides
The S(N)2 displacements of chloride ion from CH(3)Cl, C(2)H(5)Cl, and C(2)H(4)Cl(2) by acetate and hydroxide ions have been investigated, using ab initio molecular orbital theory at the HF/6–31+G(d), MP2/6–31+G(d), and MP4/6–31+G(d) levels of theory. The central barriers (calculated from the initial...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The National Academy of Sciences of the USA
1997
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC21202/ https://ncbi.nlm.nih.gov/pubmed/9192609 |
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