Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Abstract

Two mono‐ and dinuclear Bi(III) complexes, [Bi(L)2(NO3)2]·NO3 (1) and [Bi2(L)2Cl8] (2) (L = (2‐(2‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide), were obtained via complexation of L with Bi(III) nitrate pentahydrate and Bi(III) chloride. L and both complexes were characterized by elemental analyses and spectroscopic methods including FT‐IR, UV–Vis, and fluorescence spectroscopy. Specifically, it clearly manifested that both complexes had good fluorescence emission and showed different fluorescence behaviors in diverse solvents. Both Bi(III) complexes were further determined by X‐ray crystallography, and it was found that the ratio of ligand to metal was 2:1 in 1, whereas 2 was 1:1. Their coordination geometric configurations were significantly different, such as octa‐coordinated complex 1 formed an infinite 1‐D chain‐like, funnel‐shaped 2‐D network, and ladder‐like 3‐D supramolecular framework, whereas hexa‐coordinated complex 2 with a binuclear structure exhibited two slightly distorted octahedral geometric structures; meanwhile, symmetric units came into being an infinite 2‐D layer even and meter‐shaped 3‐D supramolecular skeleton. The optimal geometries, frontier molecular orbital energies, and molecular electrostatic potential diagrams of both complexes were calculated using DFT/B3LYP. The electronic distribution of HOMO‐LUMO rationalized the results of UV–Vis spectra with the help of TD‐DFT calculations. Furthermore, all samples demonstrated excellent antibacterial activities against Escherichia coli and Staphylococcus aureus. In addition, non‐covalent interactions of complexes and their contributions were quantified with Hirshfeld surfaces using CrystalExplorer17 program.

A new 1D Mn(II) coordination polymer: Synthesis, crystal structure, hirshfeld surface analysis and molecular docking studies

“…13 summarizes the percentage contributions of different contacts (C⋯H, H⋯H, N⋯H, and S⋯H) to the HSA of the 1 . The dark red regions in the figures indicate significant O··H bonding contacts and a negative dnorm surface [ 87 , 88 ], suggesting the presence of strong hydrogen bonding interactions. Moreover, the intermolecular contacts were found to extend beyond the expected van der Waals radius.…”

Green chemistry syntheses of different morphology novel nano-sized cobalt(II) supramolecular: as a precursor for the synthesis of cobalt(II) oxide nanoparticles, thermal, Hirshfeld surface analysis, and biological activities

“…The Hirshfeld surfaces planned to the d norm , shape index, as well as curvedness properties are revealed in Fig. 14 Probably, the most substantial evidence for the permanent existence of crystal packing was the overlordship of those H-bonding interactions [49].…”