Mobile Bond Orders of Some Polyphenyls from SCF—LCAO—MO Theory
- 1 June 1964
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 40 (11) , 3320-3323
- https://doi.org/10.1063/1.1725000
Abstract
For the present calculation of the mobile bond orders of para-quaterphenyl and meta-terphenyl molecules, Pople's simplified SCF—LCAO—MO theory for unsaturated hydrocarbon molecules in their ground states is utilized. The symmetry orbitals for these molecules are formulated in order to simplify the calculations by the use of group theory. The symmetry properties of these molecules and the pairing properties of the molecular orbitals are discussed. Planar configurations of both molecules are assumed as a first approximation. The unreasonable mobile bond orders calculated from the Hückel MO theory are improved in the present calculations. The results are discussed in connection with the recent experimental values of the bond lengths of biphenyl.Keywords
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