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The transition state conformational effect on the activation energy of ethyl acetate neutral hydrolysis
We report a first-principles study on ethyl acetate neutral hydrolysis in which we focus on the activation energy variation resulting from the conformational effect in the transition state. We use the conformers of ethyl formate, ethyl acetate, ethyl fluoroacetate, and ethyl chloroacetate as the est...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6742842/ https://www.ncbi.nlm.nih.gov/pubmed/31528745 http://dx.doi.org/10.1016/j.heliyon.2019.e02409 |