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Title: Frontier Orbital and Conformational Analysis of a Nematic Liquid Crystal: 4-n-heptyloxy-4´-cyanobiphenyl
Authors: Tiwari, G
Sharma, D
Tiwari, SN
Singh, N B
Keywords: Liquid crystal;PES;MEP;HOMO;LUMO
Issue Date: Oct-2019
Publisher: NISCAIR-CSIR, India
Abstract: The 4-n-heptyloxy-4´-cyanobiphenyl (7OCB) is a member of 4-n-alkoxy-4´-cyanobiphenyl homologous series. This liquid crystal series is well known for its electro-optical properties. The 7OCB compound transforms from crystal to nematic at 53.5°C and nematic to isotropic phase at 75.0°C. Using Hartree-Fock and DFT methods with 6-31G(d,p) basis set, molecular geometry, conformational analysis, electronic structure, MEP, HOMO-LUMO surfaces and molecular parameters of 7OCB molecular system have been investigated. Efforts have been made to elucidate the physico-chemical properties of the 7OCB liquid crystal.
Page(s): 687-689
ISSN: 0975-1084 (Online); 0022-4456 (Print)
Appears in Collections:JSIR Vol.78(10) [October 2019]

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