Tamralipta Mahavidyalaya

Butis bargabhimae sp. nov. is morphologically similar to B. koilomatodon and B. delagoensis but can be distinguished from both of these morphologically by the presence of interorbital scales (IOS 2-3/7-8/2-3), auxiliary scales, bands on the pectoral fin, and the absence of a row of alternating blackish and yellowish spots at the base of the caudal fin. The NCBI BLAST result of COI gene shows 86% similarity with both B. koilomatodon and B. delagoensis. The COI sequence MN171371.1 submitted as B. koilomatodon from Bangladesh shows 99% similarity with B. bargabhimae sp. nov. and belongs to the same clade rather than the clade of B. koilomatodon from the state of Kerala in India and those from other countries. It seems B. koilomatodon from Bangladesh is a misidentification and should be included under B. bargabhimae sp. nov. Likewise COI sequence of B. koilomatodon, as reported earlier by Pahari et al. (2024), suggests this was a misidentification and should be redesignated as B. delagoensis.

The review of less-explored Zn/Cd–OCN complexes with N/O-donor ligands is a challenging task from current research perspectives in the coordination chemistry community. Still, challenges are well acknowledged for the review consideration of Zn/Cd–OCN complexes with nitrogen and oxygen donor ligands. Accordingly, this review presents a fresh perspective on the synthesis, X-ray crystallographic features, characterization, supramolecular noncovalent interactions (SNCIs), and applications of Zn/Cd–OCN complexes, drawing on available X-ray structures from 2009 to 2025. The article successfully discusses the scope and objectives, as well as the μ-bridging propensity of OCN− co-ligands with Zn/Cd metal ions. Further, the review covers applications in antimicrobial, fluorescence, CO2 sorption, and DFT-based limited studies, including MEP/ESP, HOMO-LUMO, Hirshfeld surfaces, semiconducting, and band properties. Additionally, this article sheds light on the limited Spodium bonding features. Investigations such as QTAIM/NCI plots, RDG, BCP, AIM, and NBO characterize the presence of a Spodium bond in the complexes. Overall, the article highlights the limited characterization, biological, and DFT-based properties of Zn/Cd–OCN complexes. It discusses the challenges and future outlooks through a critical discussion of refining synthetic strategy and the potential for complex applications in materials science. It explores promising future studies in biological fields that use AI or bioinformatics. This review provides novel research ideas into current trends in the coordination chemistry of Zn/Cd–OCN complexes. Therefore, the article is a valuable resource for frontier researchers investigating the X-ray structure-based bridging propensity of OCN− ion in transition-metal complexes with N/O-donor ligands.

ABSTRACT We report one greenish, blue‐colored Cu(II) complex, [Cu(pyz)(NO 3 ) 2 ] n 1 , using a solvent‐assisted technique with Cu(NO 3 ) 2 ·3H 2 O and pyrazine (pyz) in MeOH + DCM + ACN (1:1:1 M) (DCM = Dichloromethane, ACN = Acetonitrile). Spectroscopy, HRMS, SEM‐EDX, and XPS structurally characterize 1 . The primary research objectives focused on x‐ray structure, DFT integration using basis set B3LYP/LanL2DZ and B3LYP/6‐31+G (d, p), FMO, MEP, molecular docking, ADME/T, and biological activity exploration. X‐ray study delineated that 1 crystallizes in the orthorhombic space group Pmna , in which the crystal unit contains one Cu(II), two pyz, and two NO 3 – . The Cu(II) center adopted a distorted octahedral geometry, where H‐bonding interactions solely hold the supramolecular synthons. Hirshfeld surface accounts H···O (50.9%), N···Cu (3.2%), and H···N, H···C(π) (4.9%) contributions. TD‐DFT rationalizes the complex optical electronic transition with (%) HOMO–LUMO contributions. Additionally, 1 and pyz showed remarkable dose‐dependent antibacterial efficacy and in vitro cytotoxicity against Gram‐negative ( E. coli / P. aeruginosa) and Gram‐positive ( S. aureus / B. subtilis ) bacterial strains, including cell lines HepG2 and H9c2. The biological potency is substantiated by SAR (structure–activity relationships) and DFT outcomes. These complexes are significant to researchers because they serve as a model platform for quantum magnetism, potent biological agents, and function as electrochemical sensors in materials science.

This article reports on one of the newly synthesized 5-bromo ortho vanillin (C8H7BrO3) (1) polymorphs, whose X-ray structure was determined by single crystal X-ray diffraction. The polymorph attains a monoclinic system, space group P21/c, V = 824.3(9), and Z = 4. In this work, the cell parameters observed are a = 4.080(2) Å, b = 20.733(12) Å, c = 9.844(7) Å, and β = 98.4(2). Polymorph 1 is compared with the reported compound 2. The article discusses the structural characterization of polymorph 1 using HRMS, FTIR, UV-vis, 1H/13C NMR, and 13C DEPT NMR spectroscopy, and explores NCSI (noncovalent supramolecular interactions) within the crystal network. Furthermore, the Hirshfeld surface and 2D fingerprint plot analyze the presence of significant H···Br (20.8%) and H···O (23.8%) contacts in the crystal assembly. In addition, interaction energies and energy frameworks have been calculated. The study revealed that the constructed frameworks fall into electrostatic (Eele, red cylinders) and dispersion (Edis, green cylinders) categories, along with total interaction energies (Etot, blue cylinders). The polymorph is rationalized using physicochemical, crystallographic, Hirshfeld surface, interaction energy and energy frameworks.

A coordination polymer {[Ag-6(bpp)(6)(H2O)(5)](ceb)(2)(NO3)(2).17(H2O)}(n) (1) has been synthesized by reaction of silver nitrate, 4-(2-carboxylatoethyl) benzoate (ceb), and 1,3-bis(4-pyridyl) propane (bpp). The compound was structurally characterized using single-crystal X-ray diffraction and then investigated by means of Hirshfeld Surface analysis. The -[Ag(bpp)]- polymers, built by six independent Ag ions, form 2-D layered networks sandwiching dicarboxylate ceb and nitrate anions, as well as solvent molecules. All these components construct a 3-D architecture through supramolecular interactions. Hirshfeld surface and 2-D fingerprint analysis reveal that H H contacts are the dominant contribution in the 3-D crystal networks (41.5%), while O center dot center dot center dot H and C center dot center dot center dot H contributions are only 17.0% and 7.2%. Quantum chemical DFT methods enabled the evaluation of the HOMO-LUMO energy gap, electronic distribution, various types of electrical properties, and crystal stability, all of which contribute to stabilizing the Ag-complex supramolecular architecture. Interestingly, the Ag complex showed a significant binding affinity toward protein BSA. Finally, complex 1 displayed photocatalytic behavior toward the degradation of the toxic organic dye methylene blue (MB) and exhibited broad-spectrum activity against the MCF-7 breast cancer cell line. Notably, its toxicity to human lymphocyte cells (HLCs) is significantly lower than the harm caused to cancer cells.