Schmeer, Georg and Sturm, Peter (1999) A quantum chemical approach to the water assisted neutral hydrolysis of ethyl acetate and its derivatives. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1 (6). pp. 1025-1030. ISSN 1463-9076,
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A quantum chemical approach to the neutral water assisted hydrolysis of ethyl acetate and its halogenated derivatives in the gas phase is presented. Calculations of a cluster containing one ester and two water molecules were accomplished with the progam Gaussian 94 at the semi-empirical AM1 and the ab initio RHF/3-21G and RHF/6-31 + G(d) computational levels. For each method the Gibbs energies of several key structures along the reaction path were calculated after full geometry optimization. For the proposed first reaction step a transition state with tetrahedral structure at the carbonyl carbon of the ester was found, thus corroborating experimental studies. The computed Gibbs energy of activation of the first reaction reveals a similar influence of polar substituents on this reaction as found by experiments in the liquid phase.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NUCLEOPHILIC-ADDITION REACTION; AB-INITIO; FORMAMIDE; MECHANISM; ABINITIO; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Alumni or Retired Professors > Prof. Dr. Georg Schmeer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 08 Nov 2022 15:45 |
| Last Modified: | 08 Nov 2022 15:45 |
| URI: | https://pred.uni-regensburg.de/id/eprint/48434 |
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