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• W2153586173 abstract "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 using Spackman's recommended basis sets, in order to obtain polarizability anisotropies, and to compare them with those of the parent compounds. The results indicate that 6-cyanoazulene is a potentially important mesogenic component, having a polarizability anisotropy not much less than 4-cyano-2,2'-bipyridyl. Electric dipole transition moments and oscillator strengths to the lowest singlet and triplet excited states have also been estimated for the cyanoazulenes, using a Configuration-Interaction Singles CIS/6-311G(d) approximation." @default.
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• W2153586173 date "1999-10-01" @default.
• W2153586173 modified "2023-09-26" @default.
• W2153586173 title "Polarizability anisotropies of cyano-substituted azulene, biphenyl, 2,2'- bipyridyl and naphthalene" @default.
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• W2153586173 doi "https://doi.org/10.1080/00268979909482893" @default.
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