Theoretical studies on the structure of bicyclobutane and bicyclobutyl radicals

Abstract

Ab-initio SCF calculations are reported for the optimized geometries of bicyclobutane and the radicals formed by removal of hydrogens from the methylene group and bridgehead C-H bond of bicyclobutane, respectively. The results indicate that the exo, endo, and bridgehead radicals are stable structures on the C4H5 potential surface with nonplanar radical centers, short α bonds, and rather long β C-C bonds. © 1985 American Chemical Society.