Synthesis, spectral characterization, DFT calculations, antimicrobial activity and molecular docking of 4-bromo-2-((2-hydroxy-5-methylphenylimino)methyl)phenol and its V(V) complex

Preparation, crystal structure, spectroscopic studies, DFT calculations, antibacterial activities and molecular docking of a tridentate Schiff base ligand and its cis‐MoO2 complex

“…As we reported previously, H 2 L and similar structures have two tautomeric forms namely keto and enol forms. The former is the most stable structure in solid state and the latter is the most stable structure in solution.…”

“…In the spectrum of the free ligand, π→π* transitions of the aromatic rings were appeared at 233 nm. The absorption bands at 330 nm and 445 nm were assigned respectively to the π→π* and n→π* transitions of the azomethine moiety . Similar features were observed for the Mo(VI) complex.…”

“…Although the biological activities of Mo compounds have been demonstrated, their antibacterial properties have not been studied widely. In continuation of our research on biologically active species, we synthesized an ONO donor Schiff base, 2‐(((2‐hydroxyphenyl)imino)methyl)‐6‐methoxyphenol (H 2 L), and its dioxo‐molybdenium(VI) complex, [MoO 2 (L)(DMSO)]. After full characterization of the title molecules, DFT calculations were also performed at B3LYP/DGDZVP level.…”

A mixed‐ligand quinazoline‐based Ni(II) Schiff base complex: Synthesis, characterization, crystal structure, antimicrobial investigation and catalytic activity for the synthesis of 2H–indazolo[2,1‐b]phthalazine‐triones

“…It has been demonstrated that, the following five factors determine the antimicrobial property of a typical metal complex, i: the chelate effect, ii: nature of the ligands coordinating the metal ion, iii: total charge of the complex, iv: nature of the counter ion neutralizing the charge of the ionic complex and v: nuclearity of the metal center of the complex . According to Tweedy's chelation theory, polarity of the metal ion diminishes after complexation due to the partial sharing of the positive charge of the metal ion with donor groups of the chelating agent . On the other hand, Overtone's concept states that delocalization of π ‐electrons over the whole complex ring increases the lipophilicity of the complex compared with the free ligand which in turn enhances the penetration of the complex into the lipid membranes of the microorganisms .…”

Synthesis, spectroscopic characterization, crystal structure and Hirshfeld surface analysis of Co(III), Ni(II) and VO(IV) metal complexes with a novel Schiff base ligand and their antimicrobial activities

“…24 The increase in antimicrobial activity may be considered in light of Searl's concept and Tweedy's chelation theory. 25,26,27 pyramidal for VO(IV) complexes. The crystal structure of ligand HL has also been determined by Xray diffraction studies.…”