Theoretical study of the conformation of bis(1,4-Difluorobenzene (cas 1423-09-2))vanadium

Add time:10/01/2019    Source:sciencedirect.com

The conformation of bis(1,4-difluorobenzene)vanadium system is studied by the extended Hückel method. The dihedral angle between the two rings is calculated to be 58° in reasonable agreement with the observed value of 53°. The dominating factor for the conformation is the delocalization effect of the metal nonbonding orbital (dx2-y2, dxy) towards the vacant dx2-y2-type and dxy-type orbitals on the two rings. The interaction is maximised at 45°, for the two ring LUMO's, the dxy-type orbitals, are able to interact independently with the metal dx2-y2 and dxy orbitals. In this work, the symmetries of the ring orbitals are referred to the axis system fixed on the ring.

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