Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis

Ceylan, Ümit; Durgun, Mustafa; Türkmen, Hasan; Yalçın, Şerife Pınar; Kılıç, Ahmet; Özdemir, Namık

doi:10.1016/j.molstruc.2015.02.042

Cited by 40 publications

(7 citation statements)

References 72 publications

(111 reference statements)

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“…Calculated values of electronic dipole moment (μ), polarizability (α) and the first hyperpolarizability (β) are 4.02 Debye, 32.05 Å 3 and 1.96×10 -30 cm 5 /esu, respectively. These results are greater than those of urea (μ and β of urea of 1.526 Debye and 0.7803×10 -30 cm 5 /esu obtained by B3LYP/6-311++G (d, p) method) [11]. These results show that the studied compound exhibit good nonlinear optical activity and can be used as a good non-linear optical material.…”

Section: Non-linear Optical Propertiesmentioning

confidence: 62%

Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Liu¹,

Sun²,

Guo³

et al. 2016

Proceedings of the 3rd International Conference on Material Engineering and Application (ICMEA 2016)

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In this work, theoretical calculations have been performed on urea maleic acid (UMA) by using density functional theory (DFT) method at B3LYP/6-311++G(d,p) basis set levels. In calculation of electronic absorption spectra, TD-DFT calculations have been carried out. The calculated HOMO-LUMO energies confirm the nonlinear optical activity. The correlations between the statistical thermodynamics and temperature have also been obtained. These results discussed in this study will upsurge the knowledge to design and synthesize urea derivatives with exceptional chemical, physical and biological properties.

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Section: Non-linear Optical Propertiesmentioning

confidence: 62%

Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Liu¹,

Sun²,

Guo³

et al. 2016

Proceedings of the 3rd International Conference on Material Engineering and Application (ICMEA 2016)

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“…The components of dipole moment, mean polarizabity, the anisotropic of the polarizability, and the mean rst-order hyperpolarizability of the title compound can be seen in Table 6. The β for DNP calculated at the DFT/B3LYP/6-311++G(d,p) level of theory is 85.9094 × 10 −30 esu that is approximately 110 times greater than the magnitude of urea (for urea β is found to be 0.7803 ⋅ 10 −30 esu [48] obtained at the same method). The large value of β calculated by the DFT/B3LYP method shows that the title compound has useful NLO properties.…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 84%

Structural and Spectral characterization, Topological study and activity prediction of antiviral (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol against SARS-CoV-2 Main Protease

Eşme

2021

Preprint

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The (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol was deliberated by Ultraviolet-Visible (UV-Vis) and Fourier Transform Infrared (FT-IR) spectroscopy techniques. Hirshfeld surface analysis was performed to analyze the contribution of intermolecular contacts in crystal structure of the studied Schiff base ligand. The plots of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the electrostatic potential (ESP) were used to research the nucleophilic and electrophilic attack sites for the Schiff base ligand. According to the ESP analysis, the electrophilic reactivity was mainly found in nitro and hydroxy groups attached to phenyl rings, while the nucleophilic attack was more concentrated on hydrogen atoms. Major contributions from molecular orbitals to the electronic transitions computed according to the time-dependent DFT (TD-DFT) method were investigated using chloroform as a solvent. The topological parameters; electron density, Laplacian of electron density, kinetic energy, electron potential energy density, total electron energy density, ellipticity, hydrogen bond energy at the bond critical points have been evaluated. The compound was docked into the severe acute respiratory syndrome coronavirus 2, including a 3-chymotrypsin-like protease receptor's active site with the PDB ID 6LU7. The Schiff base ligand exhibited a good activity against coronavirus main protease receptor with 6LU7 protein as compared with Chloroquine, Favipiravir, and Remdesivir with −4.68 kcal/mol value of the binding energy.

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“…The Mulliken charges are computed for DFT mode and WB97XD /6-311+G(2d,p) basis set. [48][49][50] Charges on the atom were listed in table 3. Compound C1 6 carbon atoms, 29 hydrogen atoms is strong positive region and 10 C atoms, 3 O atoms and one nitrogen atom is strong negative region; the C atoms both + ve and negative region.…”

Section: Mulliken Atomic Chargementioning

confidence: 99%

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Begum,

Rao,

Rao

et al. 2022

Vietnam Journal of Chemistry

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The compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction also studied for another theoretical evidence of the titled compound. The ADMET properties are also studied for in this compound for the support of Swiss ADMET online tool. Molecular docking study showed a high binding affinity of ‐7.9 kcal/mol to act as a 5‐hydroxytryptamine release stimulant.

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Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis

Cited by 40 publications

References 72 publications

Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Structural and Spectral characterization, Topological study and activity prediction of antiviral (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol against SARS-CoV-2 Main Protease

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

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