Quantum-Chemical Study of the Benzene Reaction with Fluorine
Sergey O. Adamson,
Daria D. Kharlampidi,
Anastasia S. Shtyrkova
et al.
Abstract:The reaction of benzene with fluorine atoms may be of interest as a source of phenyl and ipso-fluorocyclohexadienyl radicals or as a method for fluorobenzene gas phase synthesis. The structures and electronic energies of the equilibrium configurations and transition complexes of the C6H6F system are calculated in the density functional approximation. It was found that the interaction of benzene with atomic fluorine can proceed via two channels: hydrogen abstraction with the phenyl radical formation, and hydrog… Show more
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