Polarizability anisotropies of cyano-substituted azulene, biphenyl, 2,2 '-bipyridyl and naphthalene

The conformations of a number of cyano-substituted aromatic model mesogens with actual or potential application in liquid crystals have been obtained using density functional B-LYP/6-311G(d) methodology. Dipole polarizability tensors have been computed at Hartree-Fock and B3-LYP levels of theory usi ng Spackman's recommended basis sets, in order to obtain polarizability ani sotropies, and to compare them with those of the parent compounds. The resu lts indicate that 6-cyanoazulene is a potentially important mesogenic compo nent, having a polarizability anisotropy not much less than 4-cyano-2,2 '-b ipyridyl. Electric dipole transition moments and oscillator strengths to th e lowest singlet and triplet excited states have also been estimated for th e cyanoazulenes, using a Configuration-Interaction Singles CIS/6-311G(d) ap proximation.