Hartree-Fock (HF) and multiconfiguration Hartree-Fock (MCHF) wavefunctions of cubene C8H6 have been calculated which indicate that the ground state 1A1 of the molecule is better described as a diradical than a CC double bonded structure. The 3B2 state is found to lie ≈ 0.94 eV above the ground state and the 1B2 state ≈ 4.4 eV above the ground state. The dissociation energy for β-CH bond cleavage in the cubyl radical C8H7 to form C8H6(1A1) + H is estimated to be 74 kcal/mol compared to 91 kcal/mol for CH bond cleavage in cubane C8H8 to form C8H7 + H. β-CH bonds in the cubyl radical are much stronger than β-CH bonds in acyclic alkyl radicals.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry