Semitheoretical INDO Calculation of Activation Energy of Base Hydrolyses of Esters in Solution. Part-II Substituted and Unsubstituted Ethyl Cinnamates and Ethyl Benzoates in Mixed Aqueous Media
| Main Authors: | S. C. RAKSHIT, S. DATTA |
|---|---|
| Format: | Article Journal |
| Bahasa: | eng |
| Terbitan: |
, 1983
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/6348493 |
Daftar Isi:
- Department of Chemistry, The University of Burdwan, Burdwan-718 104 Manuscript received 6 August 1981, accepted 16 February 1983 The INDO SCF MO based approach for calculation of activation energy of hydrolysis of a model ester, ethyl formate, In aqueous medium as developed in Part I serves as a foothold leading to the technique of calculation of activation energies of hydrolyses of unsubstituted and substituted cinnamate and benzoate esters in water. These hypothetical aqueous medium values and the corresponding relations are further developed for incorporation of the effect of variation of dielectric constant of the medium. The activation energies In organo-aqueous binaries thus emerge as a natural sequence of the calculation technique. The technique also takes into consideration the contribution of π-delocalisatlon energy to activation energies. Accord with experimental values Is encouraging.