Rearrangement of Dewar benzene derivatives studied by DFT.
Skeletal rearrangement of a series of substituted Dewar benzenes to biaryl products was studied with DFT methods. Excellent agreement of calculated free energies of activation with experimental kinetic data was achieved. Two different transition states were proposed to be involved in the rearrangement. The reaction path was studied both by static intrinsic reaction coordinate (IRC) calculations and first-principles Car-Parrinello and Born-Oppenheimer molecular dynamics. All approaches confirmed the suggested reaction mechanism.
Dracínský
Martin
M
Institute of Organic Chemistry and Biochemistry, Academy of Sciences, 166 10 Prague, Czech Republic. dracinsky@uochb.cas.cz
Castaño
Obis
O
Kotora
Martin
M
Bour
Petr
P