Quantum-chemical study of the structure and prototropic conversions of 2-methyl-1,3-bishetero derivatives of indene and indan (in Russian)
Journal Article
·
· Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States)
The optimal conformations of the prototropic forms of 2-methyl-1,3-bishetero derivatives of indene and indan have been calculated by the CNDO/BW method, and the optimal paths for intramolecular proton transfer have been determined. The dependence of the heights of the barriers to intramolecular prototropic transitions on the character of the heteroatoms has been established.
- Research Organization:
- Irkutsk Institute of Organic Chemistry, USSR
- OSTI ID:
- 6417356
- Journal Information:
- Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States), Journal Name: Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States) Vol. 35:5; ISSN BACCA
- Country of Publication:
- United States
- Language:
- Russian
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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
ANGULAR MOMENTUM
AROMATICS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
CONDENSED AROMATICS
CONFORMATIONAL CHANGES
COULOMB FIELD
DIMENSIONS
ELECTRIC FIELDS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
HETEROCYCLIC COMPOUNDS
HYBRIDIZATION
HYDROCARBONS
HYDROGEN TRANSFER
INDAN
INDENE
ISOMERIZATION
ISOMERS
LENGTH
MOLECULAR STRUCTURE
OPTIMIZATION
ORGANIC COMPOUNDS
PARTICLE PROPERTIES
SIMULATION
SPIN
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ANGULAR MOMENTUM
AROMATICS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
CONDENSED AROMATICS
CONFORMATIONAL CHANGES
COULOMB FIELD
DIMENSIONS
ELECTRIC FIELDS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
HETEROCYCLIC COMPOUNDS
HYBRIDIZATION
HYDROCARBONS
HYDROGEN TRANSFER
INDAN
INDENE
ISOMERIZATION
ISOMERS
LENGTH
MOLECULAR STRUCTURE
OPTIMIZATION
ORGANIC COMPOUNDS
PARTICLE PROPERTIES
SIMULATION
SPIN