Electronic Structure nd Nano-Range Pair Potential Studies of a Smectic Liquid Crystal: 4-n-Nonyloxy-4′-Cyanobiphenyl

Homologues of 4-n-alkoxy-4'-cyanobiphenyl liquid crystal series constitute a technologically important class of materials because of their suitability in the field of display device development applications. In the present paper, conformational, physico-chemical and electronic properties of 4-n-nonyloxy-4'-cyanobiphenyl molecule, a member of the 4-n-alkoxy-4'-cyanobiphenyl homologous series have been investigated using an ab-initio method with HF/6-31G(d,p) basis set employing GAMESS program. Molecular electrostatic potential (MEP), HOMO and LUMO surfaces have been scanned. Ionization potential, electron affinity, electronegativity, global hardness and softness parameters have been computed. Further, stacking and in. plane (side by side and end to end) interactions between a molecular pair of liquid crystals have been evaluated using second order perturbation theory along with multicentred-multipole expansion technique. Results have been used to elucidate the liquid crystalline behaviour of the molecule. (C) 2017 Elsevier Ltd. All rights reserved. Selection and Peer-review under responsibility of 6th NATIONAL CONFERENCE ON NANOMATERIALS AND NANOTECHNOLOGY (NCNN VI - 2017).