Calculation of solvation characteristics of phenolcarboxylic acids of the triphenylmethane series in various solvents
Predicting the effect of solvents on the physicochemical properties of dissolved substances (tautomeric equilibria, spectral characteristics, reactivity, etc.) is one of the most important problems of the chemistry of solutions whose individual aspects are studied successfully through quantum-chemical calculations. In this work an attempt has been made to theoretically estimate the energy of solvation interaction of a complicated organic molecule with a number of solvents using model potentials of functions of intermolecular interaction in the atom-atom potential approximation. The calculated data have been compared with the properties of the solvents and the spectral characteristics of the solutions.
- Research Organization:
- A. V. Dumanskii Institute of Colloid Chemistry and Water Chemistry, Kiev, USSR
- OSTI ID:
- 5677950
- Journal Information:
- Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 292:4-6; ISSN DKPCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACETONE
AMIDES
AROMATICS
ATOMIC MODELS
ATOMIC RADII
BINDING ENERGY
CARBOXYLIC ACID ESTERS
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
DMSO
EFFECTIVE CHARGE
ELECTRONIC STRUCTURE
ELECTRONS
ELECTROSTATICS
ELEMENTARY PARTICLES
ENERGY
ENTHALPY
ESTERS
FERMIONS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INTERMOLECULAR FORCES
IONIZATION
KETONES
LEPTONS
MATHEMATICAL MODELS
MECHANICS
MOLECULES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SOLVENTS
ORGANIC SULFUR COMPOUNDS
OXYGEN COMPOUNDS
PHENOLS
PHYSICAL PROPERTIES
POLYATOMIC MOLECULES
POTENTIALS
QUANTUM MECHANICS
REACTION HEAT
SOLVATED ELECTRONS
SOLVATION
SOLVENT PROPERTIES
SOLVENTS
SULFOXIDES
THERMODYNAMIC PROPERTIES
VALENCE
WATER