Electronic structure of molecules of diphenyl bridge compounds (in Russian)
Using the CNDO/2 method, the authors have calculated the valence electron density distribution in molecules of diphenylamine and its 13 derivatives with the substituents COOH, NO/sub 2/, OCH/sub 3/ on the aromatic rings of ionized forms of some diaryl amines, and also 4-amino- and 4-amino-4'-adnitro substituted compounds with bridge groups NH, O, S, CH/sub 2/, CH = CH and analogous diphenyl derivatives. They have shown that independently of the nature of the bridge group, the principle of uncoupling of the aromatic rings is basically retained. Strong long-range effects of the substituents along the chain of chemical bonds are not apparent. They have calculated the electrostatic molecular potential of the indicated compounds. They have established correlations between the electrostatic molecular potential and the protonization constants, the oxidation-reduction potentials of diarylamines; and also between the electrostatic molecular potential and the reaction rate constant for acylation of primary bridged amines at the amino group.
- Research Organization:
- Saratov State Univ., Moscow, USSR
- OSTI ID:
- 6011047
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 21:1; ISSN TEXCA
- Country of Publication:
- United States
- Language:
- Russian
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Related Subjects
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
AMINES
ATOMIC MODELS
BINDING ENERGY
CHARGE DISTRIBUTION
COMPUTER CODES
COMPUTERIZED SIMULATION
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTROSTATICS
ENERGY
HYDROGEN TRANSFER
IONIZATION
LCAO METHOD
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
QUANTUM MECHANICS
REDOX POTENTIAL
SIMULATION
V CODES
VALENCE