DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters
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...
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MDPI AG
2018-09-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/8/9/359 |
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| author | M. Hagar H.A. Ahmed O.A. Alhaddadd |
| author_facet | M. Hagar H.A. Ahmed O.A. Alhaddadd |
| author_sort | M. Hagar |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-11T12:34:10Z |
| format | Article |
| id | doaj.art-1944f7e0dd7b47acbacd231925056b23 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T12:34:10Z |
| publishDate | 2018-09-01 |
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| record_format | Article |
| series | Crystals |
| spelling | doaj.art-1944f7e0dd7b47acbacd231925056b232022-12-22T04:23:41ZengMDPI AGCrystals2073-43522018-09-018935910.3390/cryst8090359cryst8090359DFT Calculations and Mesophase Study of Coumarin Esters and Its AzoestersM. Hagar0H.A. Ahmed1O.A. Alhaddadd2College of Sciences, Chemistry Department, Yanbu, Taibah University, Medina 30799, Saudi ArabiaCollege of Sciences, Chemistry Department, Yanbu, Taibah University, Medina 30799, Saudi ArabiaCollege of Sciences, Chemistry Department, Madina Monawara, Taibah University, Medina 30002, Saudi ArabiaTwo 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.http://www.mdpi.com/2073-4352/8/9/359liquid crystalcoumarin derivativesnon-mesomorphicmesophase stabilityDFT calculations |
| spellingShingle | M. Hagar H.A. Ahmed O.A. Alhaddadd DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters Crystals liquid crystal coumarin derivatives non-mesomorphic mesophase stability DFT calculations |
| title | DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters |
| title_full | DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters |
| title_fullStr | DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters |
| title_full_unstemmed | DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters |
| title_short | DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters |
| title_sort | dft calculations and mesophase study of coumarin esters and its azoesters |
| topic | liquid crystal coumarin derivatives non-mesomorphic mesophase stability DFT calculations |
| url | http://www.mdpi.com/2073-4352/8/9/359 |
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