Dependence of the electronic effects of substituents in. pi. systems on the character of the. pi. -orbitals. X. Effect of substituents on the electrochemical oxidation potentials of polycyclic aromatic compounds
The previously proposed scheme for the calculation of the electrochemical oxidation potentials of benzene derivatives, which is based on the dependence of the electronic effect of the substituent on the square of the coefficient at the atomic orbital (c/sub i//sup 2/) of the investigated molecular orbital at the point (i) of addition of the substituent, is extended to the description of the oxidation potentials of substituted naphthalenes and anthracenes. For the case of calculations on the oxidation potentials of substituted benzenes, naphthalenes, anthracenes, and other polycyclic compounds it was shown that the approximation based on a linear combination of the occupied orbitals of the parent molecules and the substituents makes it possible to assess fairly well the changes in the electrochemical oxidation potentials of the aromatic molecules under the influence of substituents by means of the parameters determined from the oxidation potentials of mono- and disubstituted benzenes.
- Research Organization:
- Novosibirsk Institute of Organic Chemistry (USSR)
- OSTI ID:
- 7076438
- Journal Information:
- J. Org. Chem. USSR (Engl. Transl.); (United States), Vol. 23:5; Other Information: Translated from Zh. Org. Khim.; 23: No. 5, 1020-1029(May 1987)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
AROMATICS
ATOMIC MODELS
ELECTRONIC STRUCTURE
REDOX POTENTIAL
ANTHRACENE
BENZENE
CONFIGURATION INTERACTION
ELECTROCHEMISTRY
ELECTRON TRANSFER
ENERGY LEVELS
IONIZATION POTENTIAL
MOLECULAR ORBITAL METHOD
NAPHTHALENE
PHENANTHRENE
QUANTUM MECHANICS
SYMMETRY GROUPS
CHEMISTRY
CONDENSED AROMATICS
HYDROCARBONS
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory