Effect of hydrogen bond on the mechanism of acyl chloride hydrolysis
| Autor: | V. V. Varfolomeeva, A. V. Terent’ev |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010405 organic chemistry
Hydrogen bond General Chemistry 010402 general chemistry 01 natural sciences Transition state 0104 chemical sciences Autocatalysis chemistry.chemical_compound Hydrolysis Energy profile chemistry Acyl chloride Computational chemistry Hydrogen chloride Conformational isomerism |
| Zdroj: | Russian Chemical Bulletin. 70:693-698 |
| ISSN: | 1573-9171 1066-5285 |
| Popis: | On the basis of studying the reactivities of the initial and intermediate compounds in the acyl chloride—water system, methods for controlling the reaction by means of arising hydrogen bonds were found. Particular reaction steps affecting the energy profile of the reaction were elucidated. The structural and energy characteristics of the stable conformers of compounds and the energies of the ground and transition states were determined using the B3LYP/aug-cc-pVDZ method. The autocatalysis of the reaction by its products, acetic acid and hydrogen chloride, was discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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