Single crystal XRD and DFT investigation of 1,5-dimethyl-4-[(2-oxo-1,2-diphenylethylidene) amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Raj, S. Anila; Vidya, V.G.; Preethi, V.; Kumar, V. G. Viju

doi:10.1016/j.rechem.2022.100665

Cited by 3 publications

(3 citation statements)

References 52 publications

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“…This shift can be attributable to the effect of ethanol used which changes the UV–Vis spectrum. H bonding interactions produce absorption band shifts, primarily by influencing the electron stretching of the ligand or altering its surroundings [ [38] , [39] , [40] , [41] , [42] ] .…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

Preethi,

Vijukumar,

AnilaRaj

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

Preethi,

Vijukumar,

AnilaRaj

et al. 2024

Heliyon

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“…The synthesized compound was characterized using liquid chromatography–mass spectrometry (LC–MS/MS), 1 H- and 13 C-nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). Thermogravimetric (TG), differential thermal analysis (DTA), and differential thermogravimetric (DTG) curves were collected in a nitrogen atmosphere to assess the product’s thermal properties. − Additionally, the anti-inflammatory property of Schiff base was examined in vitro using the albumin denaturation bioassay. The ability to suppress α-amylase in vitro and by molecular docking was also evaluated.…”

Section: Introductionmentioning

confidence: 99%

“…Thermogravimetric (TG), differential thermal analysis (DTA), and differential thermogravimetric (DTG) curves were collected in a nitrogen atmosphere to assess the product’s thermal properties. 27 − 29 Additionally, the anti-inflammatory property of Schiff base was examined in vitro using the albumin denaturation bioassay. The ability to suppress α-amylase in vitro and by molecular docking was also evaluated.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Spectral Characterization, Thermal Investigation, Computational Studies, Molecular Docking, and In Vitro Biological Activities of a New Schiff Base Derived from 2-Chloro Benzaldehyde and 3,3′-Dimethyl-[1,1′-biphenyl]-4,4′-diamine

Thakor,

Patel,

Giri

et al. 2023

ACS Omega

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The current research involves the synthesis of a new Schiff base through the reaction between 2-chlorobenzaldehyde and 3,3′-dimethyl-[1,1′-biphenyl]-4,4′-diamine by using a natural acid catalyst and a synthesized compound physicochemically characterized by X-ray diffraction, Fourier transform infrared spectroscopy, 1H- and 13C-nuclear magnetic resonance, and liquid chromatography–mass spectrometry. Thermal studies were conducted using thermogravimetric, differential thermal analysis, and differential thermogravimetric curves. These curves were obtained in an inert nitrogen environment from ambient temperature to 1263 K using heating rates of 10, 15, and 20 K·min–1. Using thermocurve data, model-free isoconversional techniques such as Kissinger–Akahira–Sunose, Flynn–Wall–Ozawa, and Friedman are used to determine kinetic parameters. These parameters include activation energy, phonon frequency factor, activation enthalpy, activation entropy, and Gibb’s free energy change. All of the results have been thoroughly investigated. The molecule’s anti-inflammatory and antidiabetic properties were also examined. To learn more about the potential of the Schiff base and how successfully it can suppress the amylase enzyme, a molecular docking experiment was also conducted. For in silico research, the Swiss Absorption, Distribution, Metabolism, Excretion, and Toxicity algorithms were used to calculate the theoretical pharmacokinetic properties, oral bioavailability, toxic effects, and biological activities of the synthesized molecule. Moreover, the cytotoxicity tests against a human lung cancer cell line (A549) using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay demonstrated that the synthesized Schiff base exhibited significant anticancer properties.

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Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method

Kumar,

Prasanti,

Jha

et al. 2024

Phys. Scr.

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Organic molecules have a profound impact on present-day technologies due to their structure, molecular interactions, ease of modification, and synthesis. The motivation of the present study is to synthesize a dielectric material at room temperature to accurately determine the optical properties the refractive index and dielectric constant and validate it using a computational method. Organic Schiff base compounds are synthesized in equimolar ratios with the host molecule Biphenyl-4-carboxaldehyde and guest molecules a family of distinct anilines using ultrasonication method. The advantages of this method over other conventional methods are a shorter reaction time, lower operating temperature, and easy work up with fewer amounts of solvents. Molecular aspects of synthesized Schiff bases were established by spectroscopic techniques i.e. IR, proton NMR and powdered X-ray diffraction methods showed that these results are consistent with the expected structure. Optical properties the refractive index and dielectric constant were recorded with a spectroscopic ellipsometer. Studies of computational methods provided optimized molecular structures with minimum energy with wavenumbers in agreement with recorded spectra. Quantum mechanical descriptors provide information on electronic and optical properties and help to visualize the corresponding changes in electron density using the Gaussian 16 package. The results of spectroscopic studies are in agreement with computed studies indicating that synthesized Schiff bases are active dielectric materials with major role of nitro compounds best suitable for optical and electronic properties with increased dielectric constant, refractive index and reduced energy.

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Single crystal XRD and DFT investigation of 1,5-dimethyl-4-[(2-oxo-1,2-diphenylethylidene) amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Cited by 3 publications

References 52 publications

Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

Synthesis, Spectral Characterization, Thermal Investigation, Computational Studies, Molecular Docking, and In Vitro Biological Activities of a New Schiff Base Derived from 2-Chloro Benzaldehyde and 3,3′-Dimethyl-[1,1′-biphenyl]-4,4′-diamine

Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method

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