Ab initio self-consistent field calculations on the structure of cubane, cubene, and the cubyl radical

Abstract

Extensive SCF calculations are reported for the structures of cubane, cubene, and the cubyl radical. An estimate is provided for the energy required for scission of a C-H bond in cubane and a β C-H bond in the cubyl radical. The energetics of both of these reactions are used to understand the geometry of the cubyl radical. © 1981 American Chemical Society.