Please use this identifier to cite or link to this item:
http://nopr.niscair.res.in/handle/123456789/50653| 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 |
| URI: | http://nopr.niscair.res.in/handle/123456789/50653 |
| ISSN: | 0975-1084 (Online); 0022-4456 (Print) |
| Appears in Collections: | JSIR Vol.78(10) [October 2019] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| JSIR 78(10) 687-689.pdf | 435.39 kB | Adobe PDF | View/Open |
Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.