Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis.

The structural studies of the fluorinated Schiff base ligand and its copper complex were synthesized and characterized by Fourier transform infrared, UV-visible, and photoluminescence spectroscopy. Single-crystal X-ray diffraction analysis unveils a dinuclear copper complex arising from double bridging acetate anions to copper ions that are chelated by the tridentate Schiff base ligand Cu(LS). The trigonality index τ of 0.

Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and Studies.

This paper delves into the polymorphism of 2-[3-(trifluoromethyl)anilino]benzoic acid, commonly referred to as flufenamic acid (FA), a pharmaceutical agent employed in treating inflammatory conditions. The central focus of the study is on a newly unearthed solvatomorphic structure of FA in methanol (FAM), and a thorough comparison is conducted with the commercially available standard structure. Employing a comprehensive approach, including X-ray crystallography, Hirshfeld surface analysis, density functional theory (DFT), molecular docking, and molecular dynamics (MD) simulations, the research aims to unravel the structural and functional implications of solvatomorphism.

Investigation of the molecular basis of halogenated Schiff base derivative by combined crystallographic and computational studies.

Halogenated Schiff base derivatives are gaining more popularity in supramolecular chemistry due to the synergistic effect of hydrogen and halogen-based noncovalent interactions, which helps to design novel therapeutic materials. In this work, we have examined the nature of molecular interactions to investigate the structure-functional relationship of a halogen-based derivative. The FTIR, HRMS and NMR spectroscopic techniques confirmed the formation of the desired novel Schiff base compound.

Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach.

A novel mixed ligand Ni(II) metal complex has been investigated for the modification in structural conformation, coordination bond, and noncovalent interactions. The novel Ni(II) metal complex [Ni(TFPB)(1,10-Ph)(DMF)] has been synthesized and structurally characterized, which featured six coordination with three bidentate ligands connected through oxygen and nitrogen atoms. The single-crystal X-ray analysis showed that the compound possessed octahedral geometry and C-H…F, C-H…O, and π…π intermolecular interactions resulting in the formation of supramolecular architecture contributed significantly towards the crystal packing and molecular stability.

Nickel vanadate nitrogen-doped carbon nanocomposites for high-performance supercapacitor electrode.

A nickel-vanadium-based bimetallic precursor was produced using the polymerization process by urea-formaldehyde copolymers. The precursor was then calcined at 800 °C in an argon ambiance to form a NiVO-NC magnetic nanocomposite. Powerful techniques were used to study the physical characteristics and chemical composition of the fabricated NiVO-NC electrode.