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Strain, electronic structure, and reactivity of cyclic olefins and epoxides (data from quantum-chemical calculations)

Journal Article · · J. Org. Chem. USSR (Engl. Transl.); (United States)
OSTI ID:6137093
; ; ;

The effect of angular strain in olefins, oxiranes, and their protonated forms on the charge and energy characteristics was demonstrated by SCF MO-LCAO quantum-chemical calculations in the MINDO/3 valence approximation. A correlation was obtained between the above-mentioned characteristics and the experimental parameters, i.e., the /sup 1/H and /sup 13/C chemical shifts and /sup 13/C-H spin-spin coupling constants in the olefins and epoxides and the kinetic characteristics of the epoxidation of the olefins and the deoxygenation and methanolysis of the oxiranes.

OSTI ID:
6137093
Journal Information:
J. Org. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Org. Chem. USSR (Engl. Transl.); (United States) Vol. 22:5; ISSN JOCYA
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
ALKENES
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
CARBON 13
CARBON ISOTOPES
CHARGE DISTRIBUTION
CHEMICAL REACTION KINETICS
CHEMICAL SHIFT
COUPLING
COUPLING CONSTANTS
CYCLOALKENES
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
ENERGY LEVELS
EPOXIDES
EVEN-ODD NUCLEI
FERMIONS
HYDROCARBONS
HYDROGEN 1
HYDROGEN ISOTOPES
INTERATOMIC FORCES
INTERMEDIATE COUPLING
ISOMERS
ISOTOPES
J-J COUPLING
KINETICS
LCAO METHOD
LEPTONS
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
MOLECULES
NMR SPECTRA
NUCLEI
ODD-EVEN NUCLEI
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
POLYATOMIC MOLECULES
QUANTUM MECHANICS
REACTION KINETICS
SELF-CONSISTENT FIELD
SPECTRA
STABLE ISOTOPES
STEREOCHEMISTRY
STRAINS
VALENCE