“…DFT/B3LYP method with the basis set of 6-311G(d,p) was used to verify the molecular structure and spectroscopic properties of experimentally synthesized mono azo dye. 1 H-NMR and 13 C-NMR chemical shift calculations of the dye was carried out with Gauge-Invariant Atomic Orbital (GIAO) method. Also, HOMO-LUMO energy of dye, bond lengths (Å), bond angles (°) and MEP diagram were examined.…”
Section: Conclusion and Commentmentioning
confidence: 99%
“…Azo dyes were used in many other branches besides the textile industry. It was frequently used in analytical and inorganic chemistry due to its color properties, stability and selectivity against different metal ions [1][2][3][4][5]. In addition, azo benzene derivatives are frequently used in inkjet printers, as color agents in food, in electrooptic devices, in medicine and biology due to their pharmacological and microbiological properties [6][7][8][9][10].…”
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.
“…DFT/B3LYP method with the basis set of 6-311G(d,p) was used to verify the molecular structure and spectroscopic properties of experimentally synthesized mono azo dye. 1 H-NMR and 13 C-NMR chemical shift calculations of the dye was carried out with Gauge-Invariant Atomic Orbital (GIAO) method. Also, HOMO-LUMO energy of dye, bond lengths (Å), bond angles (°) and MEP diagram were examined.…”
Section: Conclusion and Commentmentioning
confidence: 99%
“…Azo dyes were used in many other branches besides the textile industry. It was frequently used in analytical and inorganic chemistry due to its color properties, stability and selectivity against different metal ions [1][2][3][4][5]. In addition, azo benzene derivatives are frequently used in inkjet printers, as color agents in food, in electrooptic devices, in medicine and biology due to their pharmacological and microbiological properties [6][7][8][9][10].…”
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.
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