Structure and bonding of 4,4-dicyano-2,3-diphenyltriafulvene
Abstract
The crystals of the title compound are monoclinic, C2/c, with a= 14.31(1), b= 10.100(8), c= 9.607(8)Å, β= 106.57(6)°, and Z= 4. Least-squares refinement, based on 640 independent reflections, converged at R 0.043. The molecules possess crystallographic C2 symmetry, with slight deviations from planarity. A simple electronic scheme, based on the Walsh model and a HMO calculation, for this and other similar cyclopropyl compounds, is proposed to rationalize the bond length values. This model also suggests that the high value of the dipole moment in this compound may be due to a partial delocalization of the electron density charge over the ring.
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