ISSN:
1572-8927
Keywords:
Alkaline hydrolysis
;
transfer functions
;
solvent effect on kinetics
;
ab initio calculation of solute-solvent interaction energies
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The kinetics of alkaline hydrolysis of monomethyl ester of terephtalic (MET) acid was studied in water-glycol mixtures. The transfer functions of the monoester anion from water to mixtures with glycol, methanol and t-butanol were evaluated from solubilities of the sodium monomethylterephtalate (NaMET). In order to explain the role of the cosolvent on the molecular level, the interaction energies of the hydroxyl ion with water, methanol, and glycol were calculated by means of the ab initio HF/4-31G procedure. The correlations of interaction energies with transfer functions of the hydroxyl ion and with the kinetic parameters of the reaction were iniestigated. The influence of the organic cosolvent on the solvation of initial and transition state is discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00648597
Permalink
