Synthesis, structure, vibrational spectral, nonlinear optical and electron-behavioral studies of N-(5-chloro-2-hydroxyphenyl)-(3-hydroxyphenyl)-methalimine

Sun, Yuxi; Liu, Zengwei; Song, Ruojing; Cheng, Yu; Hao, Qingli; Xu, Laixiang

doi:10.1016/j.optmat.2013.07.013

Cited by 8 publications

(2 citation statements)

References 66 publications

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“…Schiff bases can be found in two tautomeric structures as enol (O-H•••N) and keto (N-H•••O) forms [1] . A Schiff base has reported possessing good electronic and non-linear optical properties ensue from delocalized π-and non-bonding electrons that move along molecule [2,3] . If the donor and acceptor groups are increases, non-linear optical properties (the polarizability and rst-order hyperpolarizability) of a molecule increase [4] .…”

Section: Introductionmentioning

confidence: 99%

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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Section: Introductionmentioning

confidence: 99%

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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“…[7,[18][19][20][21][22][23][24][25][26][27] Azomethine functional group isomers of azo are also good candidates for NLO response. [28][29][30][31][32][33][34][35] There are various methods for evaluating third-order NLO response like optical Kerr effect, [36,37] interferometric methods, [38] two-beam coupling, [39,40] second order harmonic generation, [41,42] and Z-scan. [43,44] Among all available techniques, Z-scan technique is more preferable due to its simplicity and high sensitivity in evaluating third-order nonlinearity.…”

Section: Introductionmentioning

confidence: 99%

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Mishra

Ghanavatkar

Sharma³

et al. 2020

ChemistrySelect

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Functional group and position isomers of azo and azomethine were selected to investigate their effect on linear and NLO properties. The azo and azomethine analogs show absorption maxima in the range 460–500 nm and 375–435 nm respectively. They are emissive in green, orange to the deep red region with a large Stokes shift of 100–200 nm. When we compared azo and azomethine chromophores i. e. functional group isomers, azo chromophore shows a bathochromic shift of 50–103 nm, while in case of position isomers azo and azomethine having larger conjugation effect i. e. VA‐2 and VI‐2 show a more bathochromic shift of 28 nm and 42 nm than the corresponding analogs VA‐1 and VI‐1, which show respectively 466 nm and 379 nm. Band gaps evaluated by electrochemical method and DFT method are correlated with the bathochromic shift in absorption maxima. The dyes are thermally stable (up to 280 °C). Open and closed aperture Z‐scan techniques were used to evaluate the third order non‐linear optical (NLO) parameters ‐ nonlinear absorptive coefficient (β), nonlinear refractive index (η2), and third order non‐linear optical susceptibility (χ (3)). NLO properties were theoretically calculated by using DFT method with six different functionals. Mean absolute error (MAE) and standard deviation (SD) were evaluated to get more insight into theoretical calculation. With the set of calculated data points, MAE and SD calculated to check performance of the DFT functional. Different functionals were used to evaluate vertical excitation values and compared it with experimental absorption maxima.

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Structural, spectral characterization, and topological study of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol

Eşme

2022

Struct Chem

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Synthesis, structure, vibrational spectral, nonlinear optical and electron-behavioral studies of N-(5-chloro-2-hydroxyphenyl)-(3-hydroxyphenyl)-methalimine

Cited by 8 publications

References 66 publications

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

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

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Structural, spectral characterization, and topological study of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol

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