Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Two novel complexes were synthesized by the reaction of benzothiazol‐pyrimidin‐2‐ylidene ligand (BTP) with Pd (II) and Fe (III) ions. A variety of various spectral and analytical methods (infrared, 1H/NMR, 13C/NMR, electronic spectra, CHN analyses, mass spectra, thermogravimetric analysis, and magnetic susceptibility) were used to characterize the investigated BTP ligand and its complexes. Correlation of experimental results with density functional theory calculation proves that the geometry of BTP‐Fe complex is octahedral, whereas BTP‐Pd complex is square planner. The catalytic effectiveness of BTP complexes were tested for three‐component condensation process under moderate and environmentally friendly reaction conditions. Moreover, the effects of different Lewis acid, basic, and ionic liquid catalysts, as well as solvent and catalyst dose on the catalytic reaction were investigated. Both catalysts demonstrated strong catalytic capability in the carefully regulated ideal reaction circumstances. Heterogeneous catalyst BTP‐Pd exhibited superior catalytic performance compared to homogeneous catalyst BTP‐Fe. All products were obtained in high TOF (turnover frequency) numbers in the presence of these catalysts, which indicate the high efficiency of these catalysts in the synthesis of dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives. Moreover, the two catalysts' recycling and reusability in reactions were also investigated. Heterogeneous BTP‐Pd catalyst could be reused up to seven times with high efficiency, but the homogeneous catalyst (BTP‐Fe) could only be recycled up to four times. Furthermore, the mechanism of catalytic reaction was suggested and supported by DFT calculation. The simplicity, safety, stability, use of commercially available catalysts, quick reaction times, and excellent yields make it promising for future industrial use.

A comparative study for the efficiency of Pd (II) and Fe (III) complexes as efficient catalysts for synthesis of dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives supported with DFT approach

El‐Remaily,

Eskander,

Elhady

et al. 2024

Synthesis, Structural Determination, DFT Calculation and Biological Evaluation Supported by Molecular Docking Approach of Some New Complexes Incorporating (E)‐N'‐(3,5‐di‐Tert‐Butyl‐2‐Hydroxybenzylidene) Isonicotino Hydrazide Ligand

Al‐Farraj,

Qasem,

Aouad

et al. 2024

The synthesis and structural analysis of complexes derived from (E)‐N′‐(3,5‐di‐tert‐butyl‐2‐hydroxybenzylidene) isonicotino hydrazide (ITB ligand) were examined using multiple analytical techniques. These techniques included TGA, decomposition point determination, elemental analysis (CHN), spectroscopic (IR, NMR, mass spectrometry) analysis, magnetic susceptibility, conductivity, as well UV–Vis spectrum analysis, along with theoretical studies. Molar conductance values indicated that the Cd (II), Co (II), Cu (II), Ni (II), and Zn (II) complexes are non‐electrolytes in fresh DMSO solutions, with conductance values ranging from 8.5 to 14.35 Ω−1 cm2 mol−1. IR spectra suggested which the ligand coordinates through the metal ions in a tridentate fashion, utilizing the (N & O) donor sites from the (CN & CO & CO) groups in the hydroxybenzylidene moiety. Analytical data from solution complexation, job's method suggested a 1:1 (metal:ligand) molar ratio. The stability order of the complexes was determined as ITBCo > ITBCu > ITBNi > ITBZn > ITBCd, consistent with the stability constant (Kf) values. The pH profile indicated that the studied complexes exhibit stability upon a wide pH scale, typically between (pH = 4:10). Magnetic and electronic spectral analyses helped deduce the ligand coordination abilities and the geometric structures of the complexes. In vitro (antimicrobial & anticancer) performances of the studied complexes were tested versus various (microbial strains & cancer cell lines), revealing higher activity in the chelates assessed to the free (ITB) ligand. The antioxidant potential was also assessed using the DPPH assay. Finally, molecular docking was performed toward estimate the binding efficiency between various protein receptors and the compounds, with results aligning with the biological investigations.

Unraveling the Synergistic Effects of Thiazolidine Co‐Sensitizers in Dye‐Sensitized Solar Cells

Abu‐Melha

2024

Dye‐sensitized solar cells (DSSCs) have garnered significant attention as a promising photovoltaic technology because of their low cost and simplicity. However, the development of efficient organic sensitizers remains a challenge. In this study, we report the synthesis and characterization of two novel organic co‐sensitizers, CD‐1 and TD‐2, based on a thiazolidine core structure and the incorporation of carbazole and triphenylamine donor moieties, respectively. Co‐sensitizers were designed to leverage the strong electron‐donating abilities of these donors to facilitate efficient light‐harvesting and charge‐transfer processes. In‐depth analyses of the spectroscopic and electrochemical properties provided insights into the characteristics of TD‐2 compared with those of CD‐1. TD‐2 displayed a wider range of absorption wavelengths, a narrower energy gap (2.19 eV), and a higher energy level for its (HOMO) than that of CD‐1. These distinctions are attributed to the enhanced capacity of TD‐2 to donate electrons and the elongated π‐conjugation of the triphenylamine component. Upon sensitization, the TD‐2 scored efficiency reached 5.10% and co‐sensitized with N719 dye achieved the highest efficiency, reaching 7.95%. Both sensitizers increased the efficiency of N719 by co‐sensitization (TD‐2 + N719), with an efficiency higher than 15% compared with N719.