Quantum-chemical calculation of the reactivity of nucleogenic phenylvinyl cations

Journal Article · Fri Oct 10 04:00:00 EDT 1986 · J. Org. Chem. USSR (Engl. Transl.); (United States)

OSTI ID:6036114

Lebedev, V P; Shibaev, A Yu

Semiempirical calculations of the energy and electronic characteristics of the phenylvinyl cations produced by a nuclear-chemical method were undertaken by the MNDO and CNDO/2 methods. According to the data from the calculations, the 1-phenylvinyl cation in the equilibrium conformations can enter into the reactions as a many-center electrophile. The possible existence of the 2-phenylvinyl cation was predicted theoretically.

• OSTI ID: 6036114
• 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

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
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74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ALKYL RADICALS
ALKYLATED AROMATICS
AROMATICS
ARYL RADICALS
ATOMIC MODELS
BETA DECAY
CATIONS
CHARGE DISTRIBUTION
CHARGED PARTICLES
CHEMICAL RADIATION EFFECTS
CHEMISTRY
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
DECAY
DISSOCIATION
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
ENTHALPY
EQUILIBRIUM
FORMATION HEAT
HYDROCARBONS
IONS
LABELLED COMPOUNDS
LABELLING
MATHEMATICAL MODELS
MECHANICS
MOLECULAR IONS
NUCLEAR CHEMISTRY
ORGANIC COMPOUNDS
PHENYL RADICALS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
RADIATION CHEMISTRY
RADIATION EFFECTS
RADICALS
REACTION HEAT
SIMULATION
STYRENE
THERMODYNAMIC PROPERTIES
TRITIUM COMPOUNDS
VINYL RADICALS