Molecular aspect of the even–odd effect in cyanobiphenyls (nCB): Theoretical studies of the molecular geometrical conformation and optical anisotropy. I. n≤6

Abstract

We report some theoretical calculations related to the conformation of 4-n alkyl-4′-cyanobiphenyls (n≤6), performed by means of a quantum mechanical approach and classical electrostatic chemical bond method. The main results of this study are (i) the planarity of the cyanobiphenyl skeleton, and (ii) a strong intramolecular perturbation of the conformational order of the alkyl tail were trans form is largely favored. Such a perturbation is expected to vanish for n≥6.