STRUCTURE AND PHOTOELECTRON-SPECTRUM OF 3,3'-BICYCLOPROPENYL

The X-ray crystal structure of thermally sensitive 3,3'-bicyclopropenyl (mp 198 K) has been determined at 103 K using a miniature-zone melting procedure with focused infrared light. The structural parameters calculated for the anti conformer using the Hartree-Fock self-consistent field procedure with a 3-21 G basis set compare well with the experimental data. The photoelectron spectrum of 1, which exhibits three peaks of different heights well separated from a smaller fourth one, can bc interpreted in terms of about a 2:1 mixture of anti and gauche conformers, respectively, in the gas phase.