Electronic structure and reactivity of thiones and selenones in the heteroaromatic series
Journal Article
·
· Chem. Heterocycl. Compd. (Engl. Transl.); (United States)
Quantum mechanical calculations were carried out for a series of thieno- and selenophenodihetero-2-thiones and selenones using the semiempirical SCF MO LCAO method and the CNDO/2 valence approximations with complete optimization of geometric parameters. The data obtained in this way was used to determine the reactivity of the compounds in processes leading to the formation of corresponding heterofulvalenes.
- Research Organization:
- N.D. Zelinskii Institute of Organic Chemistry, Moscow, USSR
- OSTI ID:
- 6181367
- Journal Information:
- Chem. Heterocycl. Compd. (Engl. Transl.); (United States), Journal Name: Chem. Heterocycl. Compd. (Engl. Transl.); (United States) Vol. 21:6; ISSN CHCCA
- Country of Publication:
- United States
- Language:
- English
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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
ACTIVATION ENERGY
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CATALYTIC EFFECTS
CHEMICAL BONDS
COMPLEXES
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY
HETEROCYCLIC COMPOUNDS
ISOMERS
LCAO METHOD
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
POLYCYCLIC SULFUR HETEROCYCLES
QUANTUM MECHANICS
SELENIUM COMPLEXES
SELF-CONSISTENT FIELD
STRUCTURAL CHEMICAL ANALYSIS
SYNTHESIS
VALENCE
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CATALYTIC EFFECTS
CHEMICAL BONDS
COMPLEXES
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY
HETEROCYCLIC COMPOUNDS
ISOMERS
LCAO METHOD
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
POLYCYCLIC SULFUR HETEROCYCLES
QUANTUM MECHANICS
SELENIUM COMPLEXES
SELF-CONSISTENT FIELD
STRUCTURAL CHEMICAL ANALYSIS
SYNTHESIS
VALENCE