The molecular structure and dihedral angle and effect on some liquid crystal phases using the density-functional theory
Joint Authors
Dumd, Adil Imala
al-Shawi, Jasim Muhammad Salih
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 24, Issue 9 (31 Dec. 2016), pp.2519-2526, 8 p.
Publisher
Publication Date
2016-12-31
Country of Publication
Iraq
No. of Pages
8
Main Subjects
Abstract EN
Computer simulations provides a powerful tool for the investigation of liquid crystalline phases.
In this work, the ability of simulations to accurately calculate the values of material parameters of liquid crystal molecules is investigated.
A geometry optimization for liquid crystal molecules is performed using density functional theory DFT-B3LYP/6-311G (d,p) calculations on Schiff’s bases substituted with polar groups Cl, Br, F, I, NO2, CH3, OCH3 and COCH3 in para position or aniline moiety molecules, which encompass key structural features of a range of common liquid crystalline molecules.
Molecular quantum mechanical simulations of these 'fragment' molecules are carried out in the liquid crystal phase to investigate correlations between dihedral angles and liquid crystal’s Smectic and Nematic phases.
Density electronic distribution effect is also studied.
The study of geometry and especially the value of the dihedral angle for core of molecule and phases showed the effect of the dihedral angle value to specify the type of the phase (Smectic or Nematic) for molecules in liquid crystals studied.
Molecules that gave the Nematic phase had dihedral angle larger than those that showed Smectic phase for molecules in liquid crystals studied.
American Psychological Association (APA)
Dumd, Adil Imala& al-Shawi, Jasim Muhammad Salih. 2016. The molecular structure and dihedral angle and effect on some liquid crystal phases using the density-functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 24, no. 9, pp.2519-2526.
https://search.emarefa.net/detail/BIM-1314837
Modern Language Association (MLA)
Dumd, Adil Imala& al-Shawi, Jasim Muhammad Salih. The molecular structure and dihedral angle and effect on some liquid crystal phases using the density-functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 24, no. 9 (2016), pp.2519-2526.
https://search.emarefa.net/detail/BIM-1314837
American Medical Association (AMA)
Dumd, Adil Imala& al-Shawi, Jasim Muhammad Salih. The molecular structure and dihedral angle and effect on some liquid crystal phases using the density-functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences. 2016. Vol. 24, no. 9, pp.2519-2526.
https://search.emarefa.net/detail/BIM-1314837
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 2526
Record ID
BIM-1314837