Year 2018, Volume 5, Issue 1, Pages 159 - 178 2017-11-24

Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes

Sevil Özkınalı [1] , Muhammet Serdar Çavuş [2] , Büşra Umur Sakin [3]

240 790

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. 

Azo-imine, Schiff Bases, DFT
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Subjects Engineering, Chemical, Engineering
Published Date Fall
Journal Section Articles
Authors

Author: Sevil Özkınalı
Country: Turkey


Author: Muhammet Serdar Çavuş
Country: Turkey


Author: Büşra Umur Sakin
Country: Turkey


Bibtex @research article { jotcsa346278, journal = {Journal of the Turkish Chemical Society, Section A: Chemistry}, issn = {}, eissn = {2149-0120}, address = {Turkish Chemical Society}, year = {2017}, volume = {5}, pages = {159 - 178}, doi = {10.18596/jotcsa.346278}, title = {Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes}, key = {cite}, author = {Özkınalı, Sevil and Çavuş, Muhammet Serdar and Umur Sakin, Büşra} }
APA Özkınalı, S , Çavuş, M , Umur Sakin, B . (2017). Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes. Journal of the Turkish Chemical Society, Section A: Chemistry, 5 (1), 159-178. DOI: 10.18596/jotcsa.346278
MLA Özkınalı, S , Çavuş, M , Umur Sakin, B . "Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes". Journal of the Turkish Chemical Society, Section A: Chemistry 5 (2017): 159-178 <http://dergipark.org.tr/jotcsa/issue/31055/346278>
Chicago Özkınalı, S , Çavuş, M , Umur Sakin, B . "Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes". Journal of the Turkish Chemical Society, Section A: Chemistry 5 (2017): 159-178
RIS TY - JOUR T1 - Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes AU - Sevil Özkınalı , Muhammet Serdar Çavuş , Büşra Umur Sakin Y1 - 2017 PY - 2017 N1 - doi: 10.18596/jotcsa.346278 DO - 10.18596/jotcsa.346278 T2 - Journal of the Turkish Chemical Society, Section A: Chemistry JF - Journal JO - JOR SP - 159 EP - 178 VL - 5 IS - 1 SN - -2149-0120 M3 - doi: 10.18596/jotcsa.346278 UR - https://doi.org/10.18596/jotcsa.346278 Y2 - 2017 ER -
EndNote %0 Journal of the Turkish Chemical Society, Section A: Chemistry Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes %A Sevil Özkınalı , Muhammet Serdar Çavuş , Büşra Umur Sakin %T Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes %D 2017 %J Journal of the Turkish Chemical Society, Section A: Chemistry %P -2149-0120 %V 5 %N 1 %R doi: 10.18596/jotcsa.346278 %U 10.18596/jotcsa.346278
ISNAD Özkınalı, Sevil , Çavuş, Muhammet Serdar , Umur Sakin, Büşra . "Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes". Journal of the Turkish Chemical Society, Section A: Chemistry 5 / 1 (November 2017): 159-178. https://doi.org/10.18596/jotcsa.346278