On the structure of the tertiary butyl radical: an ab initio investigation

Abstract

The structure of the tert-butyl radical has been investigated by means of ab initio restricted Hartree-Fock calculations using a split-valence basis set augmented by polarization functions. The radical is predicted to have a pyramidal C _3v ground state geometry with an out-of-plane bending angle of circa 10°. Ionization potentials calculated in the ΔSCF approximation are in good agreement with the experimental values.