S. N. Tiwari, M. Dwivedi, Dipendra Sharma
2020
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0
Influential Citations
2
Citations
Journal
Materials Today: Proceedings
Abstract
Abstract Benzonitrile and ethoxybenzene are the two main building blocks of 4-n-ethoxy-4'-cyanobiphenyl (2OCB) liquid crystal (LC), which is a member of 4-n-alkoxy-4'-cyanobiphenyl LC homologous series. The 2OCB transforms to isotropic liquid at 102.0 °C and exhibits nematic LC phase at 90.5 °C. In present investigation, 4-n-ethoxy-4'-cyanobiphenyl (2OCB) and its two constituent molecules namely benzonitrile and ethoxybenzene have been undertaken. Electronic structure, thermodynamic properties and spectral analysis of 2OCB, benzonitrile and ethoxybenzene have been examined by DFT-B3LYP/6-31G(d,p) technique with GAMESS program. The dipole moment, frontier orbitals energy, entropy, enthalpy, internal energy and Gibb’s potential are obtained. Electronic, spectral and other physico-chemical properties of 2OCB nematic LC molecule and its two constituents are elaborated.