ArticleHeliyon2019
The transition state conformational effect on the activation energy of ethyl acetate neutral hydrolysis.
Article in Heliyon, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Probing curcumin reactive conformers in keto-enol tautomerization enhanced by clustering with t-SNE.Journal of molecular modeling · 2026Article
- The Role of Noncovalent Interactions in the Infrared Spectra of Lignin Model Compounds: A DFT Study.Molecules (Basel, Switzerland) · 2025Article
- Article
- A Density-Functional Study of the Conformational Preference of Acetylcholine in the Neutral Hydrolysis.Molecules (Basel, Switzerland) · 2020Article
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8 authors.
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Abstract
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 ester models and one water molecule with a one-step reaction mechanism. We also consider the long-range interaction and the surrounding water in the form of PCM. Our results show that the various conformers yield a significant range of activation energy. Moreover, the gauche conformer has lower activation energy than the trans conformer. The activation energy in its own right is lowered by the halogen atoms. Finally, we remark that the long-range correction and PCM stabilize the transition state geometry but raise the activation energy.
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