Structure and photoelectron spectrum of 3,3'-bicyclopropenyl.
In: Journal of the American Chemical Society (J.Am.Chem.Soc.), Jg. 115 (1993) ; Nr. 2, S. 743-746
Zeitschriftenaufsatz / Fach: Chemie
The x-ray crystal structure of thermally sensitive 3,3'-bicyclopropenyl (1) (mp 198 K) has been detd. at 103 K using a miniature-zone melting procedure with focused IR light. The structural parameters calcd. for the anti conformer using the Hartree-Fock SCF procedure with a 3-21G basis set compare well with the exptl. data. The photoelectron spectrum of 1, which exhibits three peaks of different heights well sepd. from a smaller fourth one, can be interpreted in terms of about a 2:1 mixt. of anti and gauche conformers, resp., in the gas phase.