Abstract—In the present work, the structural, electronic, and optical properties of the compound
have been studied. We carried out the plane-wave pseudo-potential approach within the framework of
the first principles of density functional theory (DFT) implemented with the Cambridge serial total energy
package (CASTEP) code. The electronic band structure reveals the metallic nature of the compound. The
computed geometrically optimized structure of the unit cell parameters was found to be in good agreement with the experimental monoclinic crystal structure data of the compound. For the first time, we have investigated the optical properties of since no other experimental or theoretical studies on the
optical properties and dielectric functions of have been reported yet. The reflectivity spectrum
shows that the reflectivity is high in the visible-ultraviolet region up to , indicating promise as a
good solar energy storage material.
Keywords: sodium sulfate decahydrate, electronic structure, first principle calculations, density functional theory

Abstract—Bentazon is a cyclosulfonamide herbicide widely used in agriculture, with increasing reports of its persistence and leaching into groundwater. Despite its environmental relevance, a comprehensive quantum chemical analysis of bentazon at an advanced DFT level remains unexplored. In this study, we apply the CAM-B3LYP/6-311++G(d, p) level of theory to investigate the optimized geometry, vibrational spectra, and electronic structure of bentazon. The calculated vibrational frequencies are scaled and compared with experimental FT-IR data; they are assigned by potential energy distribution (PED) analysis. Reactivity descriptors based on frontier molecular orbitals (HOMO–LUMO gap of 7.686 eV) reveal the molecule’s chemical stability and low polarizability, consistent with its environmental persistence. Importantly, electrostatic potential (ESP) surface analysis identifies distinct electrophilic and nucleophilic sites, offering new insights into its interaction potential with. This study represents the first comprehensive application of conceptual DFT, including natural bond orbital (NBO), atoms-in-molecules (AIM), reduced density gradient (RDG), electron localization function (ELF) analysis, and mulliken charge distribution of bentazon. These findings provide
a predictive framework for understanding bentazon’s environmental behavior, reactivity, and potential
for molecular recognition, offering valuable information for its regulation, detection, and remediation. This study provides a detailed quantum-level understanding of bentazon, which can contribute to modeling its environmental fate and designing safer agrochemical alternatives.
Keywords: bentazon, vibrational analysis, natural bond analysis, reactivity descriptors, molecular electrostatic potential

Phosphatidylinositol 5-phosphate (PI(5)P) plays a crucial role in cellular signaling, cell proliferation, the DNA damage repair response, and gene transcription. However, the underlying mechanism of PI(5)P function in these cellular pathways is poorly understood. This lack of understanding results at least in part, from the dearth of available chemical tools to enable the investigation of PI(5)P interaction with target proteins in the corresponding biological systems. Here, we report the design and synthesis of a novel phosphatidylinositol 5-phosphate-based photoaffinity probe. The probe bound and photo-crosslinked to purified, recombinant hUHRF1 and TAF1 proteins that are known PI(5)P-interacting factors. Copper-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry with an azide-functionalized TAMRA dye allowed visualization of these proteins. We further show that the PI(5)P photoaffinity probe was functional in complex cell lysate by demonstrating protein crosslinking and fluorescent visualization with a TAMRA-azide. The data presented here validate the novel photoaffinity probe as a molecular tool for analyzing interactions and mapping the PI(5)P interactome.

In this study, a zeolitic imidazolate framework (ZIF-8) loaded with molybdenum disulfide (MoS2) was prepared via a hydrothermal method. The as-prepared MoS2/ZIF-8 composite displayed a mesoporous structure with a BET surface area of 19.13 m2 g−1 and a mean pore diameter of 9.33 nm. The as-prepared ZIF-8 and MoS2/ZIF-8 composite were utilized as adsorbents for cationic dye from aqueous solution, and methylene blue (MB) dye was used as a pollutant model. The effects of pH, contact time, initial dye concentrations, adsorbent doses, and temperature on the adsorption efficiency were investigated. The adsorption study confirmed that the MoS2/ZIF-8 composite displayed higher adsorption capacity toward MB dye than that achieved with pristine ZIF-8. Moreover, the adsorption of MB dye onto ZIF-8 and the MoS2/ZIF-8 composite is an endothermic process. The adsorption kinetics confirmed that the …

The chemical reaction of 7-acetyl-6-hydroxy-3-mercapto-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile withN-(naphthalene-1-yl)-2-chloroacetamide in ethanol in the presence ofanhydrous sodium acetate results in the synthesis of a5,6,7,8-tetrahydroisoquinoline derivative with name7-Acetyl-4-cyano-1,6-dimethyl-6-hydroxy-8-phenyl-3-[N-(naphthalen-1-yl)carbamoylmethylthio]-5,6,7,8-tetrahydroisoquinoline (ACCT). Thesynthesized compound is characterized by FT-IR, 1 H, and 13 C NMRspectroscopy. Furthermore, the crystal structure is verified by single crystalX-ray diffraction (XRD), which shows that the molecular configuration ofACCT is stabilized by N─H … N bonding. Infinite C(11) molecular chains areformed by O─H … O bonding that runs along the b-axis, and consecutivechains are further interlinked by C─H … O bonding. Hirshfeld surfaceanalysis reveals the role of intermolecular interaction in crystal packing, whereH … H and C—H … O interactions have notable percentage contributions.Dispersioninteractions provides the dominant stabilization forsupramolecular assembly, followed in significance by electrostaticinteractions. Electronic structure calculations and aromaticity analysis revealthe reactivity of the synthesized compound at the M062x/def2tzvp method.With the help of DFT simulations, the crucial role of van der Waals forces andcharge transfer in modifying optical and non-linear optical (NLO) propertieshas been underscored. Ab initio molecular dynamics study reveals thethermodynamic and kinetic behavior at room temperature.

Enaminones have garnered significant attention because of their unique properties and their importance in synthetic chemistry as highly versatile building blocks. In this study, a novel series of heterocyclic compounds based on pyridine and pyrimidine scaffolds was synthesized through the reactions of enaminones 2 with nitriles and various ammonia derivatives. The structures of the newly synthesized compounds were confirmed using multiple spectroscopic techniques, including IR, ¹H-NMR, ¹³C-NMR, and MS, as well as elemental analysis. Evaluation of the antimicrobial activity of these heterocycles demonstrated notable potency, particularly among the pyrimidine analogues.

The Abu Tartur Plateau in the Western Desert of Egypt hosts the largest phosphate mining operation in the Middle East. Mining activities in this area generate several million tons annually of overburden waste materials, including carbonate, black shale, siltstone, glauconite, and sandstone. In the present study, phosphatic dolomite (PD) and black shale were collected from these mining wastes. Phosphatic dolomite, along with sodalite-based phosphatic dolomite (SBPD) synthesized from calcined phosphatic dolomite (CPD) and black shale, were evaluated as low-cost adsorbents for the removal of heavy metals (Pb²⁺, Cu²⁺, and Cd²⁺) from synthetic wastewater. Heavy metal contamination, particularly by Cd, Pb, and Cu, represents a major global environmental challenge. Among the available remediation techniques, adsorption is widely considered one of the most effective approaches due to its environmental sustainability, economic feasibility, and operational simplicity. The materials (PD, CPD, and SBPD) were characterized by using X-ray fluorescence (XRF), X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM) and BET surface
area. Key adsorption parameters—including adsorbent dosage, pH, initial metal concentration,
and contact time—were systematically investigated for Pb²⁺, Cu²⁺, and Cd²⁺ removal. The optimal
adsorption performance for SBPD was achieved using a dosage of 0.2 g for Pb²⁺ and Cd²⁺, whereas PD showed optimal removal efficiencies at 0.3 g for Pb²⁺ and 0.6 g for Cu²⁺. Both adsorbents exhibited a preferential removal order of Pb²⁺ > Cu²⁺ > Cd²⁺. Kinetic and isotherm models were applied to interpret the adsorption mechanisms. The results of the present study confirm that sodalite based phosphatic dolomite (SBPD) exhibited higher metal removal efficiency than unmodified phosphatic dolomite (PD).