A new coumarin compound starting from 2-hydroxyacetophenone was synthetized in three steps. The prepared compound was characterized through, FT-IR, 1H and 13C NMR spectroscopy, MS and single crystal X-ray diffraction. Density functional theory (DFT) calculatiosn at the B3LYP/6-31G(d,p) level were performed to optimize the molecular geometry, calculate vibrational frequencies, and predict NMR chemical shifts using the GIAO method ind DMSO-d6. The computed results show good agreement with the experimental results. The studied compound was screened for its antibacterial activity against four pathogenic strains using microdilution method with chloramphenicol as reference indicating that the synthetized compound exhibited a significant antibacterial activity. The DPPH free radical scavenging assay was used to assess the antioxidant activity.

This paper investigates the nonlinear optical (NLO) properties of azo-based Schiff base ligand and its corresponding complexes incorporating Cu(II) and Zn(II) metal cations, designed upon the previous synthesis work. Both 2nd and 3rd order NLO properties are examined, with a particular focus on their potential for optoelectronic and photonic applications. The Z-scan technique is employed to analyze NLO refraction and NLO absorption in solution. All samples exhibit positive NLO phenomena, with Zn(L)2 showing the highest values (chi(3) = 27.95 x 10-22 m2 V-2, gamma = 54.44 x 10-47 m5 V-2), attributed to enhanced ligand-to-metal charge transfer (LMCT). Additionally, thin films deposited via the spin coating method undergo 3rd order NLO analysis through the Maker fringe technique. THG analysis further confirms superior 3rd order NLO performance in Zn(L)2, exceeding several benchmark transition-metal complexes. 2nd order NLO properties are also explored in hybrid nanocomposites designed from Zn(L)2 embedded in nanoporous pSiO2 membrane. This structure exhibits anisotropic SHG behavior, with chi(2) = 0.11 pm V-1 under s-p polarization, suggesting polarization confinement within nanochannels. The results clearly demonstrate that transition-metal azo Schiff base complexes, particularly Zn(L)2, exhibit strong NLO responses, positioning them as potential candidates for applications in all-optical switching and frequency conversion.

The potential applications of quinolones in drug design are growing rapidly. The evolution of synthetic methodologies has enabled the development of new quinolone-based motifs. In the present study, we attempted to introduce various pharmacophoric groups in order to enhance the pharmacological potential of quinolones. In the present work, novel quinolone derivatives containing 1,3,4-oxadiazole-2-thiol, acylhydrazone and pyrazolone moieties (4, 5 and 6) were synthesized and characterized by NMR spectroscopy, FT-IR, and highresolution mass spectrometry. A dataset of quinolone derivatives with known antimicrobial activity against five microbial strains was used to develop predictive models using four machine learning algorithms: AdaBoost Regressor, Support Vector Regression (SVR), Decision Tree and Random Forest. The best performing model for each strain was selected and used to evaluate newly synthesized compounds. Compounds with strong predicted activity were further analyzed through molecular docking to assess their binding with microbial targets. ADMET properties were also predicted to evaluate drug-likeness and safety, supporting the identification of promising antimicrobial candidates for further testing.

Two new Ni(II) complexes, mer-[Ni(dien)2]Cl2.H2O (I) and mer-[Ni(dien)2](NO3)2 (II), where dien= diethylenetriamine and mer refers to meridional coordination, have been prepared under ambient conditions. Complex (I) crystallizes in the P21/c space group of the monoclinic system, with a = 13.5000(4) Å, b = 8.7170(3) Å, c = 13.9430(4) Å, β = 102.091(2)° and V = 1604.41 Å3, whereas complex (II) crystallizes in the Pbca space group of the orthorhombic system, with a = 8.8117(6) Å, b = 14.0023(8) Å, c = 26.7603(17)Å and V = 3301.79 Å3. Both structures contain the [Ni(C4H13N3)2]2+ cation, together with two chloride anions and a water molecule for (I) and two nitrate anions for (II). The metal centre is coordinated to six nitrogens of the neutral dien ligands in a slightly distorted octahedral geometry. The two compounds have been characterised by FTIR and UV-Vis spectroscopy. Their morphology and size were studied by scanning electron microscopy (SEM). The thermal behaviour of the title compounds was also investigated. Calcination of the two complexes in air yielded Ni/NiO nanoparticles. The structures of both complexes were optimised and their simulated geometric parameters and vibrational modes were discussed and correlated with the experimental data. The antioxidant potential of both complexes was evaluated using DPPH, ferric reducing power tests and phosphomolybdenum assay.

A series of N-acylhydrazone 4(a-f) were prepared by condensation of 2-hydroxybenzohydrazide with substituted benzaldehyde derivatives and catalytic amount of acetic acid via a simple method using microwave-assisted synthesis. Reaction conditions such as temperature (60 °C), irradiation power (150 w), and catalyst were optimized. Target compounds were obtained in prompt time (4–10 min) and with excellent yields reaching 98 %. Structural characterization was accomplished using FTIR, 1H NMR, 13C NMR and EIS-MS spectrometry. Reversible light-induced E/Z isomerization at the C = N bond of the synthetized compounds was achieved as function of time in two solvents: dimethylsulfoxide (DMSO) and methanol. The photodynamical E/Z conversion revealed the influence of the solvent on this process that took about 30 min in methanol and 45 min in DMSO. Moreover, antioxidant activity was evaluated for all the synthetized N-acylhydrazones using the 2,2 Dipheny-1-picrylhydrazyl (DPPH) assays. Results showed promising antioxidant effects for compounds 2-hydroxy-N′-(2-hydroxy-4-(p-tolyldiazenyl)benzylidene)benzohydrazide (4e) and 2-hydroxy-N′-(2-hydroxy-3-methoxy-4-(p-tolyldiazenyl)benzylidene)benzohydrazide (4f) that are combining both the acylhydrazone function and an azo fragment in their structures.

New azo imidazole compounds 1-3 were synthesized by condensation of 2-hydroxy-3-methoxy-5-([aryl]diazenyl)benzaldehyde derivatives with o-vanillin and characterized. The crystal structure of 1 crystallizes in the monoclinic system with space group P21/c and adopts an E configuration for the azo and azomethine double bonds. The photoisomerization experiments have been performed in DMSO as a function of time in order to investigate the photodynamical trans-cis-trans conversion of the azo (-N=N-) chromophore of the imidazoles 1-3. The compounds exhibited strong photoisomerization in solution and their trans to cis isomerization took about 40 min whereas the reverse process took 120 min. The experimental studies are rationalized with theoretical DFT and TD-DFT studies successfully.

A new triazole compounds derived from N-(3-Aminopropyl)imidazole and (E)-5-((1H-1,2,4-triazol-3-yl)diazenyl)-2-hydroxy-3-arylbenzaldehyde were obtained. The prepared compounds were characterized through, elemental analysis, MS, FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopy. The optimized structure geometry and vibrational frequencies of the compounds were performed through DFT approach by the 6-31 G (d,p) level of theory. The H-1 and C-13 NMR chemical shifts with respect to TMS were calculated us-ing the (GIAO) method in DMSO and compared with the experimental data. TD-DFT approach was used to produce the theoretical UV-Visible spectra in DMSO and gas phase. The frontier molecular orbitals and the molecular electrostatic potential surface (MEP) of triazole molecules were also explored. The com-pounds were tested for their antibacterial activity. The MIC values showed that the tested compounds indicated good antibacterial activity. (c) 2022 Elsevier B.V. All rights reserved.

The molecular structure of Schiff base ZIm was investigated using spectroscopic (NMR, UV–vis) techniques. Theoretical calculations of the mentioned compound have been carried out using density functional theory at the B3LYP/6-31G(d) level of theory. Geometrical parameters such as bond lengths (Å) and angles (°) obtained by DFT calculations show excellent agreement with X-ray analysis result. The Hirshfeld surface (HS) analysis shows the different percentage interactions: H/H (49.8%), H/C (28.7%), N/H (15.2%) and O/H (5.7%) interactions. The 1 H and 13 C NMR chemical shifts with respect to TMS were calculated using the gauge-independent atomic orbital (GIAO) method in CDCl 3 and compared with the experimental data. The UV–Vis spectrum of ZIm was computed with the B3LYP and CAMB3LYP functionals and the 6-31G(d) basis set in different solvents such as CHCl 3 , CH 3 CN, MeOH and DMSO. The frontier molecular orbital’s (FMO’s) analysis and molecular electrostatic potential surface (MEP) were investigated using theoretical calculations. The theoretical results show good agreement with the experimental results.

In this study, the bidentate Schiff base ligands based on histidine methyl ester and their Cu (II) and Zn(II) complexes were synthesized. The stoichiometric ratios and physicochemical properties of these complexes were determined using elemental analyses, infrared, mass spectrometry, 1H and 13C NMR, UV–visible spectra and molar conductivity measurement. The results revealed that the copper and zinc metal ions coordinated with through azomethine nitrogen and phenolic oxygen atoms. Cu(II) and Zn(II) complexes are present in a 1:2 molar ratio with square planar geometry. The bio-efficacy of the Schiff base ligands and their complexes was studied in vitro against the growth of pathogenic gram-positive and gram-negative bacteria to evaluate the antibacterial potential. Furthermore, the antioxidant evaluation of the ligands and complexes was also studied through scavenging effect on DPPH radical. The outcomes of antibacterial screening revealed that the Schiff bases metal complexes especially copper complexes showed pronounced activity than the ligands.

A new bis-Schiff base derived from N-(3-Aminopropyl)imidazole and 4, 6-diacetylresorcinol was obtained. The bis Schiff base RS was characterized through mass spectrometry, elemental analysis, infrared, UVVis, H-1 and C-13 NMR spectroscopy. The B3LYP method was used to calculate the optimized structure of the molecule through density functional of theory (DFT) using the 6-31G (d, p) basis set. The H-1 and C-13 NMR chemical shifts with respect to TMS were calculated using the (GIAO) method in DMSO-d6 and compared with the experimental data. In addition, the frontier molecular orbitals, electronic properties and the molecular electrostatic potential (MEP) of RS were investigated using DFT calculations. The compound showed significant antibacterial activity against Staphylococcus aureus. The DPPH free radical scavenging assay was used to evaluate the antioxidant activity. The effective concentration (EC50) showed that the compound has a good antioxidant activity. (C) 2022 Published by Elsevier B.V.

Modern cements are complex materials with well-defined compositions that reach to high and consistent results. Automated techniques such as Rietveld analysis lead to provide an understanding of the composition and polymorphism of cement phases that could lead to control of the clinkering conditions to optimize characteristics and consequently quality product. For the characterization of cements used in the construction sector, Rietveld method has significant benefits over other analytical techniques. The precise information about phase assemblage and polymorphism lets monitoring the hydration behavior of binder materials. The objective of this paper is to report the quantitative Rietveld phase analyzes for three industrial clinkers, to review the most recent quantitative X-ray powder diffraction studies on anhydrous cement and to discuss the influence of the different parameters elaborated in the Rietveld method.

Schiff base compounds have been recognized as privileged of organic molecules, because of their interesting and important properties, they are able to coordinate with various metals and stabilize them.It's an important special centre of attraction in many areas like biological, clinical, medicinal, analytical and pharmacological field [1].They are also used in analytical medicinal and polymer chemistry.The azomethine (C=N) linkage in Schiff bases is significant in determining the mechanism of transamination and resamination reactions in biological systems [2], and it has been suggested that the azomethine group is responsible of the biological activities of Schiff bases molecules.Schiff bases ligands with chelating abilities have been recognized as privileged ligands to form stable complexes with a large variety of transition metals [3].Herein, newly synthesized mononuclear copper(II) and zinc(II) complexes containing an azo Schiff base ligand (L), prepared by condensation of 2-hydroxy-5 (otolyldiazenyl)benzaldehyde and propylamine, were obtained and then characterized using infrared and NMR spectroscopies, mass spectrometry and X-ray diffraction.Ligand L behaves as a bidentate chelate by coordinating through deprotonated phenolic oxygen and azomethine nitrogen.The copper and zinc complexes crystallize in triclinic and orthorhombic systems, respectively, with space groups P-1 and Pca21.In these complexes, the Cu(II) ion is in a square planar geometry while the Zn(II) ion is in a distorted tetrahedral environment.The photochemical behaviors of ligand L, [Cu(L)2] and [Zn(L)2] were investigated.

In this work, novel N-acylhydrazone derivatives from acridone have been synthesized by condensation of 9-oxoacridin-10(9H)-yl)acetohydrazide with various aldehyde and ketone. The structures of these novel compounds were elucidated by 1 H NMR, 13 C NMR, IR and mass spectroscopy. The NMR data shows two conformations (E, trans and E, cis) due to N-C(O) bond rotation, the conformations of synthesized compounds have been investigated by different NMR methods. The rotational barriers around N-C(O) bond for compound 5a was measured in DMSO using dynamic NMR spectroscopy, this result was confirmed by DFT calculations at B3LYP/6-31 G (d) level in DMSO. (C) 2020 Elsevier B.V. All rights reserved.

In this study, a new isoxazoline derived from acridone, 10‐{[3‐(4‐chlorophenyl)‐4,5‐dihydro‐1,2‐oxazol‐5 yl]methyl} acridone (3) was successfully synthesized and characterized by FT-IR, 1H NMR, 13C NMR and HRMS. The preparation of compound (3) was achieved by 1,3-dipolar cycloaddition reaction between 4‑chloro-N-hydroxybenzimidoyl chloride and 10-allylacridone using environment friendly methods. In an effort to complete the chemical structure description of the synthetized compound, Density Functional Theory (DFT) was applied using Gaussian09 and Gaussian view5 programs. The theoretical calculations were used as a compliment to the experimental studies. The computing of geometric parameters, optimization energies, frontier molecular orbital energies, Molecular surface electrostatic potential (MESP) and Mulliken charges were calculated using DFT/B3LYP method with 6–31G(d,p) as basis set. The Infrared vibrational frequencies and 1H and 13C NMR chemical shifts were also calculated and their scaled values are in agreement with the experimental results.

A highly efficient, selective, sensitive, and colorimetric chemosensor SB for Cu2+ detection with turn-on fluorescence behavior in CH3-water solution was synthesized. A good enhancement of the intensity of fluorescence was detected by the incremental addition of Cu2+ after excitation at 286 nm. The fluorescence quantum yield (CYRILLIC CAPITAL LETTER EF) of SB-Cu2+ was calculated for 0.41. The responsive mechanism of SB to copper ion is involved for on the combined effects of CN isomerization and intramolecular charge transfer (ICT) process and chelation-enhanced fluorescence (CHEF). The detection limit for the fluorescent chemosensor SB toward Cu2+ was 0.6 x 10(-6) M.

A simple and mild protocol towards the synthesis of new 1,2,3-triazole compounds derived from acridone has been developed via regiospecific 1,3-dipolar cycloaddition reaction between 10-(prop-2-yn-1-yl)acridone derivatives and aromatic azides using CuI as a catalyst. The cycloaddition reaction has been performed using conventional as well as microwave-assisted methods. Microwave-assisted synthesis caused a significant reduction in the reaction times and improvement in the yields of all the synthesized compounds compared with the conventional method. The structure of the 1,4-disubstituted 1,2,3-triazoles has been elucidated by IR, HRMS, 1H-NMR, 13C-NMR, and 2D NMR (1H-13C HMBC, 1H-1H COSY, and 1H-1H NOESY) spectroscopies.

A series of new acridone derivatives from isoxazoline (2a-l) were synthesized via 1,3-dipolar cycloaddition reaction between a variety of aryl nitrile oxides and N-allyl acridones using simple and efficient methods. This is the first ever green protocol to synthesize novel isoxazolines derivatives from acridone under microwave condition and offers broad substrate scope with good to excellent yields. The synthesized compounds (2a-l) were tested for their antibacterial potency against four pathogenic bacterial and were found to exhibit moderate to potent antibacterial activity. Two of these compounds 2a and 2k exhibited a significant antibacterial activity against E. coli and P. putida, respectively. The in silico molecular docking results supported the antibacterial activity of the synthesized compounds. ADMET properties of the most synthetized compounds showed an excellent bioavailability, therefore, can be considered as promising drugs candidates for further studies.

In continuation of our effort s to develop new drugs with antibacterial properties we have synthesized and evaluated new 1,2,3-triazole derivatives from acridone. The synthetic approach was started by the preparation of acridone skeleton through the Ullman condensation of 2-bromobenzoic acid and aniline derivatives. Subsequently, acridone nucleus was functionalized with propargyl bromide. Then, a click re-action of the latter compound and aromatic azides led to the formation of the title compounds in good yields. The synthesized compounds were screened for their in vitro antibacterial activity against one gram-positive bacteria S. aureus and three gram-negative bacteria P. putida, K. pneumoniae and E. coli . Among the synthesized compounds, 2-methyl-10-((1-(o-tolyl)-1H-1,2,3-triazol-4-yl)methyl)acridone ( 4e ) had the most potent inhibitory activity against S. aureus with MIC = 10.1 mu g/mL. Then, in silico docking studies were used in order to understand the binding interactions and mode of action of these com-pounds. (c) 2021 Elsevier B.V. All rights reserved.

Heterocyclic compounds based on Imidazole are very studied today because they are promising for pharmaceuticals applications and synthetic chemistry. Thus, the synthesis, characterization, and optical properties of four different Schiff bases ligands based on imidazole named L1-L4 has been reported by many authors. These compounds have been very studied especially their antifungal properties on an important fungal specie pathogenic for humans (Candida albicans). In this study, firstly the DFT quantum chemical calculations were performed on 4 structures based on Imidazole (L1, L2, L3 and L4) to determine their structural and electronic properties and to understand the correlation that exists between structure and their properties. In the second part, the molecular docking was carried out on the most and less active compounds (L1 and L4) with their targeted proteins to explain the origin of these in silico antioxidant properties and to examine the probable binding mode of the studied compounds with the corresponding amino acid residues of protein. The theoretical results were compared with experimental data.