Theoretical calculations for the barriers to internal rotation in the neopentyl and isobutyl radicals

Abstract

The barriers for internal rotation about the alpha CC bonds in the neopentyl and isobutyl radicals are computed using ab initio SCF calculations. The results indicate that although very small barriers are found for both radicals, the pyramidal distortion of the radical center dramatically changes with rotation about the alpha CC bonds. © 1982 American Institute of Physics.