Effect of cosolvent on alkaline hydrolysis of monomethyl ester of terephtalic acid. Experimental and theoretical investigations
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 investigated. The influence of the organic cosolvent on the solvation of initial and transition state is discussed.
- Research Organization:
- Comenius Univ., Bratislava, Czechoslovakia
- OSTI ID:
- 5918391
- Journal Information:
- J. Solution Chem.; (United States), Vol. 16:6
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
CARBOXYLIC ACID ESTERS
ALKALINE HYDROLYSIS
HARTREE-FOCK METHOD
GLYCOLS
SOLVENT PROPERTIES
ACTIVATION ENERGY
AQUEOUS SOLUTIONS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
BUTANOLS
CHEMICAL REACTION KINETICS
COMPUTERIZED SIMULATION
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ELECTROSTATICS
FREE ENTHALPY
METHANOL
MOLECULAR STRUCTURE
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
TEREPHTHALIC ACID
TRANSFER FUNCTIONS
ALCOHOLS
CARBOXYLIC ACIDS
CHEMICAL REACTIONS
DECOMPOSITION
DICARBOXYLIC ACIDS
DIMENSIONS
DISPERSIONS
ENERGY
ESTERS
FUNCTIONS
HYDROLYSIS
HYDROXY COMPOUNDS
KINETICS
LENGTH
LYSIS
MATHEMATICAL MODELS
MECHANICS
MIXTURES
ORGANIC ACIDS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
REACTION KINETICS
SIMULATION
SOLUTIONS
SOLVOLYSIS
THERMODYNAMIC PROPERTIES
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory