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Synthesis and Theoretical Calculations of Benzoic Acid-Based New Mono Azo Dye

Journal: Süleyman Demirel University Faculty of Arts and Science Journal of Science (Vol.17, No. 2)

Publication Date:

Authors : ; ;

Page : 559-567

Keywords : Benzoic acid; Mono azo dye; Theoretical Calculation;

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This study describes the synthesis, characterization and theoretical calculation of 3,5-dihydroxy-2-(naphthalen-2-yldiazenyl) benzoic acid. The synthesized compound was obtained through efficient synthetic route using 2-Naphthylamine and 3,5-dihydroxybenzoic acid as starting materials and characterized by various spectroscopic techniques such as Fouirer Transform Infrared Spectroscopy (FTIR), Proton Nuclear Magnetic Resonance Spectroscopy (1H-NMR), Carbon Nuclear Magnetic Resonance Spectroscopy (13C-NMR), Ultraviolet–visible spectroscopy (UV-Vis). All theoretical calculation was performed with Density Functional Theory (DFT). Optimized molecular structure, vibrational spectra, NMR chemical shift values, frontier molecular orbitals, bond lengths (Å), bond angles (°) and Molecular Electrostatic Potential (MEP) diagram of molecule were calculated using the 6-311G(d,p) basis set. It has been observed that the results obtained from the experimental and theoretical calculations support each other and were in harmony.

Last modified: 2022-12-08 18:07:50