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Crystals 2018, 8(9), 359;

DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters

1,2,* , 1,3,* and 4
College of Sciences, Chemistry Department, Yanbu, Taibah University, Medina 30799, Saudi Arabia
Faculty of Science, Chemistry Department, Alexandria University, Alexandria 21321, Egypt
Faculty of Science, Department of Chemistry, Cairo University, Cairo 12613, Egypt
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)
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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

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

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