Quantum chemical study of the substituent effect on pK/sub a/ of molecules with conjugated bonds using the PPP method
Journal Article
·
· Theor. Exp. Chem. (Engl. Transl.); (United States)
OSTI ID:6440574
It is shown that the change of pK/sub a/ of unsubstituted heterocyclic compounds on substitution is proportional to the difference of the residual ..pi..-electron charges at the position where the functional group is introduced in the unsubstituted heterobase and its conjugated acid.
- Research Organization:
- Academy of Sciences of the Ukrainian, Donetsk (USSR)
- OSTI ID:
- 6440574
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Vol. 24:1; Other Information: Translated from Teoret. Eksper. Khimiya; 24: No. 1, 13-20(Jan-Feb 1988)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
HETEROCYCLIC COMPOUNDS
CHARGE DISTRIBUTION
POLYATOMIC MOLECULES
ATOMIC MODELS
CARBON 13
CHEMICAL SHIFT
ELECTRON DENSITY
ELECTRONIC STRUCTURE
IONIZATION POTENTIAL
NMR SPECTRA
PERTURBATION THEORY
PHENOLS
PYRIDINES
QUANTUM MECHANICS
QUINOLINES
AROMATICS
AZAARENES
AZINES
CARBON ISOTOPES
EVEN-ODD NUCLEI
HYDROXY COMPOUNDS
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
MOLECULES
NUCLEI
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
SPECTRA
STABLE ISOTOPES
657002* - Theoretical & Mathematical Physics- Classical & Quantum Mechanics
GENERAL PHYSICS
HETEROCYCLIC COMPOUNDS
CHARGE DISTRIBUTION
POLYATOMIC MOLECULES
ATOMIC MODELS
CARBON 13
CHEMICAL SHIFT
ELECTRON DENSITY
ELECTRONIC STRUCTURE
IONIZATION POTENTIAL
NMR SPECTRA
PERTURBATION THEORY
PHENOLS
PYRIDINES
QUANTUM MECHANICS
QUINOLINES
AROMATICS
AZAARENES
AZINES
CARBON ISOTOPES
EVEN-ODD NUCLEI
HYDROXY COMPOUNDS
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
MOLECULES
NUCLEI
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
SPECTRA
STABLE ISOTOPES
657002* - Theoretical & Mathematical Physics- Classical & Quantum Mechanics