Quantum-chemical simulation of the solvation of protons in nonaqueous solutions

Journal Article · Thu Oct 31 23:00:00 EST 1985 · Theor. Exp. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00524000· OSTI ID:6387175

Fialkov, Yu Ya; Pinchuk, V M; Shevardina, L B; Rudneva, S I; Chumak, V L

Calculations of the spatial and electronic structures of complexes of H/sup +/ with pyridine, dimethylaniline, diphenylamine, dimethyl sulfoxide, and propylene carbonate molecules have been carried out. The ion-molecule bonding energies have been determined, and an analysis of the wave functions of the complexes has been carried out. The calculations were carried out by the SCF-MO-LCAO method in the all-valence-electron MINDO/3 approximation. The model has been confirmed by independent conductometric measurements.

• Research Organization: Kiev Polytechnic Institute, USSR
• OSTI ID: 6387175
• Journal Information: Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 21:3; ISSN TEXCA
• Country of Publication: United States
• Language: Russian

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
AMINES
ATOMIC MODELS
AZINES
BINDING ENERGY
BOND LENGTHS
CARBONIC ACID ESTERS
CHARGE DISTRIBUTION
COMPLEXES
DIMENSIONS
DMSO
ELECTROLYTES
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
ESTERS
FERMIONS
FUNCTIONS
HETEROCYCLIC COMPOUNDS
HYDROGEN COMPLEXES
LCAO METHOD
LENGTH
LEPTONS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PYRIDINE
PYRIDINES
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SOLVATION
SULFOXIDES
VALENCE
WAVE FUNCTIONS