Bhawanipur Education Society College

In the present research, the pyrimidine-based zwitterion (Z)-2-(2-(4,6-dimethylpyrimidin-1-ium-2-yl)hydrazono)-2-phenylacetate (L) has been synthesized through the condensation reaction of 2-hydrazino-4,6-dimethylpyrimidine and phenylglyoxylic acid. The structural characterization of L is accomplished by single crystal x-ray diffractometry (SCXRD). This organic framework is stabilized by pi-pi stacking and hydrogen-bonding intermolecular attractive forces; these weak interactions can also be seen as contributing to the stabilization of crystal self-assembly. The electronic structure of the compound was computed utilizing the density functional theory approach having M062X/def2-TZVP calculation level. Theoretically predicted structural parameters and experimentally determined structural parameters from x-ray diffraction studies are in good agreement. The stability and molecular reactivity of the compound have been assessed using FMO analysis. The molecular electrostatic potential surface map is used to determine the charge distribution throughout the molecular space. The charge transfer between the compound's donor and acceptor sites is depicted by NBO analysis. The noncovalent interaction analysis supports the existence of N-HO and N-HN interactions in compound L. Furthermore, intermolecular contacts through noncovalent interactions in the compound are investigated utilizing Hirshfeld surface analysis and fingerprint plots.

Using the ideas of quantum mechanics, Quantum computing transfers information in completely new ways. It sets out to develop many fields of science and technology, including Cyber-Physical Systems (CPS). Using computer algorithms, CPS helps to solve real-world physical systems. Hence, it plays a prominent role in areas like self-driving cars, automated factories, healthcare, smart energy networks, and robotics. While traditional computing has been used to design CPS, the rise of quantum computing is poised to enable new capabilities. In particular, it solves difficult problems more quickly and, hence, offers better security. In this survey, we discuss how quantum computing can be utilized in CPS, focusing on its possible applications, future impacts on system design, improvements, security, and challenges.

The clinical utility of platinum-based chemotherapeutics is limited by severe toxicity and acquired resistance, motivating the development of alternative metallo drugs. Here, we report a series of rhenium complexes, Re[HL1-4]3, synthesized via reduction of Re(VII) precursors followed by coordination with aromatic thiohydrazide ligands. The lead complex, Re[HL2]3, adopts an unusual trigonal-prismatic geometry and a favorable redox profile, correlating with enhanced cytotoxic potency. It demonstrates selective antiproliferative activity against cancer cells with minimal toxicity toward nonmalignant cells in both 2D and 3D culture systems. Mechanistic studies reveal DNA binding, induction of DNA damage, and reactive oxygen species (ROS) generation, triggering apoptosis via PARP and caspase 3 cleavage. Pharmacokinetic analysis indicates moderate stability and plasma retention, supporting sustained therapeutic levels while limiting accumulation-related toxicity. In a syngeneic 4T1 murine breast cancer model, Re[HL2]3 significantly inhibited tumor growth without observable systemic toxicity, supporting its further preclinical evaluation.

NiO included ZnO nanocomposite gas sensors were studied in this work. The devices were characterized to detect hazardous gases like SO_2 and NH_3 at room temperature. Two devices were prepared using ZnO nanocomposites modified by 5 wt NiO ( Zn1 ) and 15wt NiO nano inclusions ( Zn2 ). Both devices show strong responses towards NH_3 and almost no response towards SO_2 gas. The sensitivity is found to be ∼55 % and ∼ 80 % for Zn1 and Zn2 device respectively for NH_3 . Materials are characterized and response curves were analyzed to identify the response parameters by fitting an appropriate mathematical function. The parameter τ indicate that Zn2 ( τ∼ 4 s ) responses faster than Zn2 ( τ∼ 9.5 s ) towards NH_3 gas.The cross-correlation factors between different responses of the devices toward target gases at different concentrations are calculated. These mathematical methods are used as calibrating tools for the devices to improve detection process for target gases with particular concentrations.

This manuscript demonstrates the synthesis, structure, catalytic activity and magnetism of a trinuclear MnIII−CaIIcomplex which is compositionally relevant to the Oxygen Evolving Complex (OEC) of Photosystem II. The μ–O bridged hetero–metallic complex containing redox–inactive metal ion CaII was synthesized using a tetradentate ligand framework. The complex exhibits water oxidation activity, assessed through electrochemical studies. The icat/ip ratio calculated at 1000 mM H2O and 100 mM OH− was 9.97 and 12, respectively. The turnover frequency (TOF) of the complex was assessed with both H2O and OH− providing the values of 2.41 s−1 and 3.5 s−1 respectively. Magnetic susceptibility measurements reveal antiferromagnetic interactions between MnIII centers; within direct current magnetic susceptibility (dc) measurements there was no indication of slow magnetic relaxation. Fitting the full curve with a Heisenberg–Dirac–van Vleck dimer model for two S1 = S2 = 2 centers affords g = 1.834 and an antiferromagnetic exchange constant J = 0.117 cm−1. X–band CW–EPR at 77 K exhibits a broad derivative profile; EasySpin simulation reproduces the spectrum with g = 1.834, axial zero–field splitting (ZFS) D2 = −1.00 cm˗1 and negligible rhombicity, together with an effective isotropic exchange J = 0.336 cm˗1. The unresolved 55Mn hyperfine sextet is attributed to strong ZFS, exchange, and line broadening. These results contribute to the understanding of biomimetic water oxidation systems and provide a structural framework for designing OEC–inspired functional materials.