Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes
In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline. The compounds were characterised by melting point, elemental, UV-Vis and...
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| Format: | Article |
| Language: | English |
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Turkish Chemical Society
2017-11-01
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| Series: | Journal of the Turkish Chemical Society, Section A: Chemistry |
| Subjects: | |
| Online Access: | http://dergipark.gov.tr/jotcsa/issue/31055/346278 |
| _version_ | 1797905746538528768 |
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| author | Sevil Özkınalı Muhammet Serdar Çavuş Büşra Umur Sakin |
| author_facet | Sevil Özkınalı Muhammet Serdar Çavuş Büşra Umur Sakin |
| author_sort | Sevil Özkınalı |
| collection | DOAJ |
| description | In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline. The compounds were characterised by melting point, elemental, UV-Vis and IR analyses as well as 1H-NMR and 13C-NMR spectroscopies. Moreover, the experimental data were supplemented with density functional theory (DFT) calculations. The experimental data on FT-IR and UV–Vis spectra of the compounds were compared with theoretical results. The DFT calculations were performed to obtain the ground state geometries of the compounds using the B3LYP hybrid functional level with 6-311++g(2d,2p) basis set. Frontier molecular orbital energies, band gap energies and some chemical reactivity parameters, such as chemical hardness and electronegativity, were calculated and compared with experimental values. A significant correlation was observed between the dipole moment and polarities of the solvents and the absorption wavelength of the compounds. |
| first_indexed | 2024-04-10T10:10:08Z |
| format | Article |
| id | doaj.art-63df3aea532b453bb0a9d2bdb42d5df1 |
| institution | Directory Open Access Journal |
| issn | 2149-0120 |
| language | English |
| last_indexed | 2024-04-10T10:10:08Z |
| publishDate | 2017-11-01 |
| publisher | Turkish Chemical Society |
| record_format | Article |
| series | Journal of the Turkish Chemical Society, Section A: Chemistry |
| spelling | doaj.art-63df3aea532b453bb0a9d2bdb42d5df12023-02-15T16:22:13ZengTurkish Chemical SocietyJournal of the Turkish Chemical Society, Section A: Chemistry2149-01202017-11-015115917810.18596/jotcsa.346278Synthesis, Characterisation and DFT Calculations of Azo-Imine DyesSevil Özkınalı0Muhammet Serdar Çavuş1Büşra Umur Sakin2Hitit UniversityHitit UniversityHitit UniversityIn this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline. The compounds were characterised by melting point, elemental, UV-Vis and IR analyses as well as 1H-NMR and 13C-NMR spectroscopies. Moreover, the experimental data were supplemented with density functional theory (DFT) calculations. The experimental data on FT-IR and UV–Vis spectra of the compounds were compared with theoretical results. The DFT calculations were performed to obtain the ground state geometries of the compounds using the B3LYP hybrid functional level with 6-311++g(2d,2p) basis set. Frontier molecular orbital energies, band gap energies and some chemical reactivity parameters, such as chemical hardness and electronegativity, were calculated and compared with experimental values. A significant correlation was observed between the dipole moment and polarities of the solvents and the absorption wavelength of the compounds.http://dergipark.gov.tr/jotcsa/issue/31055/346278Azo-imineSchiff BasesDFT |
| spellingShingle | Sevil Özkınalı Muhammet Serdar Çavuş Büşra Umur Sakin Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes Journal of the Turkish Chemical Society, Section A: Chemistry Azo-imine Schiff Bases DFT |
| title | Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes |
| title_full | Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes |
| title_fullStr | Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes |
| title_full_unstemmed | Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes |
| title_short | Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes |
| title_sort | synthesis characterisation and dft calculations of azo imine dyes |
| topic | Azo-imine Schiff Bases DFT |
| url | http://dergipark.gov.tr/jotcsa/issue/31055/346278 |
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