Steven Kirschner

MINDO/2′ and MINDO/3 studies of the electrocyclic conversion of Dewar benzene into benzene

MINDO/3 studies are reported of the electrocyclic conversion of Dewar benzene, and of its 1-chloro-and 1,4-dichloro-derivatives, into benzene, chlorobenzene, and p-dichlorobenzene, the calculated activation energies being 114·2, 104·1, and 104·1 kJ mol–1 respectively; the transition states of these ‘forbidden’ reactions show no peculiar features.

MINDO/3 Study of the thermal isomerizations of methylbicyclo[2,1,0]pent-2-ene and its 1- and 2- methyl derivatives

MINDO/3 calculations are reported for the thermal rearrangements of bicyclo[2,1,0]pent-2-ene, and of its 1- and 2-methyl derivatives, to cyclopentadienes, and for the interconversion of 1- and 2-methylcyclo-pentadiene; the results suggest that only normal electrocyclic and sigmatropic rearrangements are involved.