期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 214, 期 -, 页码 128-135出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2015.11.045
关键词
Liquid crystal; GAMESS; MEP; HOMO; LUMO; Vibrational assignment
The homologues of 4-n-alkyl-4'-cyanobiphenyl liquid crystal series constitute an important class of materials because of their technology development applications. The first member of this series namely, 4-n-methyl-4'-cyanobiphenyl is reported to be a pure nematic liquid crystal. The molecular geometry of this nematogen has been optimized by ab-initio HF/6-31G(d, p) as well as DFT B3LYP/6-31G(d, p) methods using GAMESS programme. The molecular electrostatic potential surface has been scanned with 0.001 electron/bohr(3). Molecular and thermodynamic properties such as total energy, dipole moment, entropy, enthalpy, Gibbs free energy, HOMO and LUMO energies have been calculated. Further, vibrational assignments of 4-n-methyl-4'-cyanobiphenyl molecule have been carried out. A computational analysis of results obtained by ab-initio and DFT techniques has been discussed in the light of experimental observations available in literature. (C) 2015 Elsevier B.V. All rights reserved.
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