Next Article in Journal
Tracing Phase Transformation and Lattice Evolution in a TRIP Sheet Steel under High-Temperature Annealing by Real-Time In Situ Neutron Diffraction
Previous Article in Journal
Investigation of Inverted Perovskite Solar Cells for Viscosity of PEDOT:PSS Solution
Article Menu
Issue 9 (September) cover image

Export Article

Open AccessArticle
Crystals 2018, 8(9), 359; https://doi.org/10.3390/cryst8090359

DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters

1,2,* , 1,3,* and 4
1
College of Sciences, Chemistry Department, Yanbu, Taibah University, Medina 30799, Saudi Arabia
2
Faculty of Science, Chemistry Department, Alexandria University, Alexandria 21321, Egypt
3
Faculty of Science, Department of Chemistry, Cairo University, Cairo 12613, Egypt
4
College of Sciences, Chemistry Department, Madina Monawara, Taibah University, Medina 30002, Saudi Arabia
*
Authors to whom correspondence should be addressed.
Received: 16 July 2018 / Revised: 30 August 2018 / Accepted: 5 September 2018 / Published: 8 September 2018
(This article belongs to the Section Liquid Crystals)
Full-Text   |   PDF [1895 KB, uploaded 18 September 2018]   |  

Abstract

Two groups of coumarin derivatives, 4-methyl-2-oxo-2H-chromen-7-yl 4-alkoxybenzoates (coumarin esters), In, and 4-methyl-2-oxo-2H-chromen-7-yl 4-(2-(4-alkoxyphenyl)diazenyl) benzoates (coumarin azoesters), IIn, were synthesized and investigated for their mesophase behavior and stability. Each group constitutes five series that differ from each other by length of the mesogenic part. Within each homologous series, the length of the terminal alkoxy group varies between 6, 8, 10, 12 and 16 carbons. Mesophase behavior was investigated by differential scanning calorimetry (DSC) and identified by polarized light microscopy (PLM). Density functional theory (DFT) calculations for coumarin derivatives were discussed. The results revealed that the incorporation of azo group incorporated in the mesogenic core decreases the energy differences, increases the dipole moments and stabilities of coumarin azoesters series more than coumarin esters. View Full-Text
Keywords: liquid crystal; coumarin derivatives; non-mesomorphic; mesophase stability; DFT calculations liquid crystal; coumarin derivatives; non-mesomorphic; mesophase stability; DFT calculations
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Hagar, M.; Ahmed, H.; Alhaddadd, O. DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters. Crystals 2018, 8, 359.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Crystals EISSN 2073-4352 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top