Effect of Substituents on Chitosan-Derived Sustainable Corrosion Inhibitors: Experimental and Computational Studies of Inhibition and Adsorption Performance.

This work involves the synthesis of two chitosan derivatives by reacting chitosan, extracted from shrimp shells in eastern Morocco, with 2-nitrobenzaldehyde via a Schiff base reaction. An amino derivative of chitosan was then produced by reducing the imine group created by sodium borohydride. We investigated the molecular weight (), crystallinity index (), and degree of deacetylation () of the isolated chitosan, among other characteristic features.

Enhanced corrosion protection of copper in saline environments using bio-nanocomposite coatings based on chitosan and chitosan Schiff base.

An in-depth study focuses on developing new environmentally friendly bio-nanocomposites, by incorporating SrTiO (STO) ceramic nanoparticles into matrices of chitosan and its derivatives, aiming to use them as protective coatings against corrosion. The various stages of this study include the cross-linking of chitosan, the synthesis of Schiff base chitosan, the cross-linking of Schiff base chitosan, and the preparation of nanocomposite coatings. The coatings' structure and composition were analyzed using different methods, including Fourier Transform Infrared Spectroscopy - Attenuated Total Reflectance (FTIR-ATR), X-ray Diffraction (XRD), Transmission Electron Microscopy coupled with Energy Dispersive X-ray Spectroscopy (TEM-EDX), and Scanning Electron Microscopy (SEM).

Integrating experimental and theoretical studies in the development of a novel alginate-based bio-composite for copper anticorrosion in 3.5 % NaCl environments.

The development of new coatings based on a biopolymer, epichlorohydrin-modified alginate, and alginate-epichlorohydrin-SrTiO nanocomposites incorporating SrTiO (STO) nanoparticles in the alginate (Alg) matrix (Alg-Ep-STO), has been addressed in this study. Various characterization techniques were employed to analyze the prepared compounds, including X-ray diffraction spectroscopy (XRD), Fourier-transform infrared spectroscopy (FTIR), as well as surface analysis methods such as Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX). Furthermore, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarisation (PDP) methods were used to evaluate corrosion inhibition and protection durability.

Synthesis, Spectroscopic Characterization, Antibacterial Activity, and Computational Studies of Novel Pyridazinone Derivatives.

In this work, a novel series of pyridazinone derivatives (-) were synthesized and characterized by NMR (H and C), FT-IR spectroscopies, and ESI-MS methods. All synthesized compounds were screened for their antibacterial activities against (Methicillin-resistant), , , , and . Among the series, compounds and were found to be active against (MRSA), , and with the lowest MIC value range of 3.

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one as anticancer agent.

In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one () was synthesized Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4,5-dihydropyridazin-3(2H)-one. The molecular structure of - was confirmed by using FT-IR, H-NMR, C-NMR, UV-vis, ESI-MS, TGA/DTA thermal analyses and single crystal X-ray diffraction. The DFT/B3LYP methods with the 6-311++G(d,p) basis set were used to determine the vibrational modes over the optimized structure.

Crystal structure of ()-3-({6-[2-(4-chloro-phen-yl)ethen-yl]-3-oxo-2,3-di-hydro-pyridazin-4-yl}meth-yl)pyridin-1-ium chloride dihydrate.

In the title compound, CHClNO·Cl·2HO, three intra-mol-ecular hydrogen bonds are observed, N-H⋯O, O-H⋯Cl and O-H⋯O. In the crystal, mol-ecules are connected by C-H⋯Cl and N-H⋯O hydrogen bonds. Strong C-H⋯Cl, N-H⋯O, O-H⋯Cl and O-H⋯O hydrogen-bonding inter-actions are implied by the Hirshfeld surface analysis, which indicate that H⋯H contacts make the largest contribution to the overall crystal packing at 33.

Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenyl-ethyl 3-nitroso-2-phenyl-imidazo[1,2-]pyridine-8-carboxyl-ate.

The title compound, CHNO, is built up from a central imidazo[1,2-]pyridine ring system connected to a nitroso group, a phenyl ring and a 2-oxo-2-phenyl-ethyl acetate group. The imidazo[1,2-] pyridine ring system is almost planar (r.m.

Crystal structure and mol-ecular docking study of diethyl 2,2'-({[(1,1')-(hydrazine-1,2-diyl-idene)bis-(methanylyl-idene)]bis-(4,1-phenyl-ene)}bis-(-oxy))di-acetate.

The title Schiff base, CHNO, adopts an configuration. The mol-ecule is planar, the mean planes of the phenyl ring system (r.m.

Crystal structure and Hirshfeld surface analysis of 6-(()-2-{4-[2-(4-chloro-phen-yl)-2-oxoeth-oxy]phen-yl}ethen-yl)-4,5-di-hydro-pyridazin-3(2)-one.

The pyridazine ring in the title compound, CHClNO, adopts a screw-boat conformation. The whole mol-ecule is flattened, the dihedral angles subtended by the least-squares plane of the central aromatic ring with those of the terminal benzene and pyridazine rings being 15.18 (19) and 11.

Crystal structure and Hirshfeld surface analysis of 4-(2,6-di-chloro-benz-yl)-6-[()-2-phenyl-ethen-yl]pyridazin-3(2)-one.

The title pyridazinone derivative, CHClNO, an important pharmacophore with a wide variety of biological applications is not planar, the chloro-phenyl and pyridazinone rings being almost perpendicular, subtending a dihedral angle of 85.73 (11)°. The phenyl ring of the styryl group is coplanar with the pyridazinone ring [1.

Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one.

In this study, we present the synthesis of novel pyridazin-3()-one derivative namely ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one (). The chemical structure of was characterized using spectroscopic techniques such as FT-IR, H NMR, C NMR, UV-Vis, ESI-MS, and finally, the structure was confirmed by single X-ray diffraction studies. The DFT calculation was performed to compare the gas-phase geometry of the title compound to the solid-phase structure of the title compound.

Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses.

Two polymorphs of the title compound, CHNO, were obtained from ethano-lic (polymorph ) and methano-lic solutions (polymorph ), respectively. Both polymorphs crystallize in the monoclinic system with four formula units per cell and a complete mol-ecule in the asymmetric unit. The main difference between the mol-ecules of () and () is the reversed position of the hy-droxy group of the carb-oxy-lic function.

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methyl-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetic acid.

The title pyridazinone derivative, CHNO, is not planar. The phenyl ring and the pyridazine ring are inclined to each other by 10.55 (12)°, whereas the 4-methyl-benzyl ring is nearly orthogonal to the pyridazine ring, with a dihedral angle of 72.

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[()-2-(thio-phen-2-yl)ethenyl]-4,5-di-hydro-pyridazin-3(2)-one.

In the title compound, CHNOS, the five atoms of the thio-phene ring are essentially coplanar (r.m.s.

Crystal structure and Hirshfeld surface analysis of ()-6-(4-hy-droxy-3-meth-oxy-styr-yl)-4,5-di-hydro-pyridazin-3(2)-one.

In the title com-pound, CHNO, the dihydropyridazine ring (r.m.s.

Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-di-hydro-pyridazin-3(2)-one and methyl 2-[5-(2,6-di-chloro-benz-yl)-6-oxo-3-phenyl-1,4,5,6-tetra-hydropyridazin-1-yl]acetate.

The asymmetric units of the title compounds both contain one nonplanar mol-ecule. In 4-benzyl-6-phenyl-4,5-di-hydro-pyridazin-3(2)-one, CHNO, (), the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 46.69 (9)°; the phenyl ring of the benzyl group is nearly perpendicular to the plane of the pyridazine ring, the dihedral angle being 78.

Crystal structure and Hirshfeld surface analysis of 4-(4-methyl-benz-yl)-6-phenyl-pyridazin-3(2)-one.

In this paper, we describe the synthesis of a new di-hydro-2-pyridazin-3-one derivative. The mol-ecule, CHNO, is not planar; the benzene and pyridazine rings are twisted with respect to each other, making a dihedral angle of 11.47 (2)°, and the toluene ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 89.

Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluoro-phen-yl)-2-oxoeth-yl]-6-phenyl-pyridazin-3(2)-one.

The title pyridazin-3(2)-one derivative, CHFNO, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In mol-ecule , the 4-fluoro-phenyl ring, the benzyl ring and the phenyl ring are inclined to the central pyridazine ring by 86.54 (11), 3.

Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chloro-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetate.

The title pyridazinone derivative, CHClNO, is not planar. The unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)° whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.

Crystal structure and Hirshfeld surface analysis of 4-(2,6-di-chloro-benz-yl)-6-phenyl-pyridazin-3(2)-one.

The asymmetric unit of the title compound, CHClNO, contains one independent mol-ecule. The mol-ecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96 (2)° and the di-chloro-phenyl ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 82.

Crystal structure of 2-(4-meth-oxy-phen-yl)-6-nitro-imidazo[1,2-a]pyridine-3-carbaldehyde.

In the title compound, C15H11N3O4, the imidazo[1,2-a] pyridine ring system is almost planar [r.m.s.

Crystal structure of (E)-4-[N-(7-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)carboximido-yl]phenol.

The mol-ecule of the title compound, C21H17N3O, is built up from fused five- and six-membered rings connected to a methyl group, a phenyl ring and an (imino-meth-yl)phenol group. The fused ring system is almost planar (r.m.

Crystal structure of (5-methyl-imidazo[1,2-a]pyridin-2-yl)methanol.

In the title compound, C9H10N2O, the imidazo[1,2-a]pyridine moiety is approximately planar (r.m.s.

2-Phenyl-imidazo[1,2-a]pyridine-3-carbaldehyde.

In the title compound, C(14)H(10)N(2)O, the dihedral angle between the imidazo[1,2-a]pyridine and phenyl rings is 28.61 (4)° The mol-ecules are connected into broad chains parallel to the a axis by weak C-H⋯O and C-H⋯N hydrogen bonds. The linking of the ribbons is provided by π-π stacking inter-actions between neighbouring pyridine rings, with a centroid-centroid distance of 3.