Novel zinc (II) and nickel (II) complexes of a quinazoline‐based ligand with an imidazole ring: Synthesis, spectroscopic property, antibacterial activities, time‐dependent density functional theory calculations and Hirshfeld surface analysis

Abstract

Two complexes [Zn(L) 2 (CH 3 OH) 2 ](NO 3 ) 2 (1) and [Ni(L) 3 ]Á(NO 3 ) 2 (2) (L = 2-[2-imidazolyl]-4-methyl-1,2-dihydroquinazoline-N 3 -oxide) were obtained successfully by means of slow evaporation solution technique (SEST)and characterized using elemental analysis, FT-IR, UV-vis, and fluorescence spectroscopic. X-ray diffraction revealed that the metal in complex 1 is chelated by two L ligands and two lattice methanol molecules, whereas in 2 by three L ligands, counterbalanced by nitrate ions. The crystal structures of both showed infinite 1-D, 2-D, and 3-D supramolecular architecture due to intermolecular interactions. Most strikingly, Zn (II) complex showed different fluorescence properties in diverse solvents. The antimicrobial activities of all compounds were compared and showed perceptible efficiency against Gramnegative and Gram-positive bacteria. Electrostatic potential (ESP) calculation was used to predict the nucleophilic and electrophilic attack sites. Density functional theory (DFT) calculation results showed good agreement with experimental data, as well as the frontier molecular orbital energy gaps were detected by time-dependent (TD)-DFT method with HOMO-LUMO calculations. Additionally, the non-covalent interactions of both complexes were further quantified and explored with the help of Hirshfeld surface analysis.

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

“…The extents of O⋯H/H⋯O interactions covered 12.1 % of 1 . These interactions involving oxygen and hydrogen atoms, known as hydrogen bonding contacts, also contribute to the stability of the crystal structure [ 89 , 90 ]. The prevalence of these hydrogen bonding contacts provides compelling evidence for the stable presence of crystal structures in 1 .…”

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

“…To survey the imagining intermolecular interactions in the crystal packing of the compound, 2D ngerprint plots and HSA were determined as considerably helpful methods. The aim of the evaluation was to highlight particular characters of d norm mapped HSA of 1, in addition, to quantifying and exploring the various interactions in connected quota to HSA [47]. The Hirshfeld surfaces planned to the d norm , shape index, as well as curvedness properties are revealed in Fig.…”

Synthesis, Structure and Biological Activity of Indole–Imidazole Complexes with ZnCl2: Can Coordination Enhance the Functionality of Bioactive Ligands?

“…The diverse geometry of these complexes and their ability to exchange ligands, combined with the therapeutic properties of metal ions and ligands, can lead to the synthesis of many new therapeutics with properties that are not found in the ligands alone. Zn complexes are known for their antimicrobial [ 23 , 24 , 25 , 26 , 27 , 28 ], anticancer [ 29 , 30 ], and antioxidant properties [ 24 , 30 , 31 , 32 , 33 , 34 , 35 ]. The therapeutic effects of drug–metal complexes are not only often comparable to those of conventional drugs, but they are also more active, selective, bioavailable, and have fewer side effects [ 36 ].…”