Problems of molecular design and the computer. XII. A computer search for possible intermediates in the reduction of 2-vinyl-1,1-bis(bromomethyl)cyclopropane using the FLAMINGO program system
A description has been given for the previously developed FLAMINGO computer system for the prediction of the mechanisms of complex organic reactions in the case of the reduction of 2-vinyl-1,1-bis(bromomethyl)cyclopropane. The operation of the program and the criteria for sorting the results generated by the computer were given. Operation of the program gave the structures of all possible intermediates and reaction products taking account of previously indicated limitations. All the computer predictions of the transformations were analyzed from the viewpoint of the chemistry of this reaction. The results of the computer search indicated the mixed anionic and radical mechanism of this reaction and gave the possible pathways for the formation of each compound obtained in an experimental study of this reaction.
- Research Organization:
- M.V. Lomonosov Moscow State Univ. (USSR)
- OSTI ID:
- 5949665
- Journal Information:
- J. Org. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Org. Chem. USSR (Engl. Transl.); (United States) Vol. 24:1; ISSN JOCYA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
ALKANES
BROMINATED ALIPHATIC HYDROCARBONS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFORMATIONAL CHANGES
CYCLOALKANES
F CODES
FORECASTING
HALOGENATED ALIPHATIC HYDROCARBONS
HYDROCARBONS
ISOMERIZATION
KINETICS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
ORGANIC BROMINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
REACTION INTERMEDIATES
REACTION KINETICS
REDUCING AGENTS
REDUCTION
RESONANCE
SIMULATION
STRUCTURAL CHEMICAL ANALYSIS