THE MOLECULAR-STRUCTURE OF PHOSPHABENZENE - A THEORETICALLY PREDICTED CORRECTION TO THE EXPERIMENTALLY DETERMINED C-C BOND LENGTHS

Quantum-mechanical calculations at the Hartree-Fock and MP2 level of theory using various basis sets predict that the C-C interatomic distances are nearly identical (r(C2-C3) = 1.396 angstrom, r(C3-C4) = 1.398 angstrom). This is at variance with the results of a combined electron diffraction and microwave study, which suggests that the C2-C3 bond is longer (1.413 angstrom) than the C3-C4 bond (1.384 angstrom).