Ligational behavior of bidentate NO-donor, 2-(((1H-1,2,4-triazol-5-yl)imino)methyl)-4-(o-tolyldiazenyl)phenol towards VO²⁺, Fe³⁺, Ru³⁺, Co²⁺, Mn²⁺, Ni²⁺, Cu²⁺ Zn²⁺ and ions preparation, experimental, theoretical characterization, and microbicidal investigation

Abstract

Novel bidentate chelator, 2-(((1H-1,2,4-triazol-5-yl)imino)methyl)-4-(o-tolyldiazenyl)phenol was employed for designing and preparation of transition metallic complexes. The synthetics were characterized based on various analytical, spectral, and theoretical tools. Based on the various analysis data, the azo-Schiff base chelator (H₂L) linked with metallic cations as a neutral/uni-negative bidentate chelator via the protonated/deprotonated hydroxyl oxygen and azomethine nitrogen atoms adopted a distorted octahedral, tetrahedral, or square planar geometry. The mass spectroscopy confirmed that the molecular weights of azo-Schiff base and some of its complexes closely match with that of the estimated m/z values. Additionally, the structure of the azo-Schiff base ligand and some metallic complexes were studied by Density functional theory (DFT) calculations to assess the molecular orbitals (LUMO&HOMO) as well as the molecules electrostatic potential (MEP) to complete the picture. The synthetics were evaluated for their in vitro activity against Escherichia coli, Aspergillus niger, and Bacillus subtilis. According to this research, unbound ligand molecules are inactive while their metallic complexes have low to moderate activity.

KEYWORDS:

• Azo-Schiff base
• DFT
• metallic complexes
• microbicidal activity

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by University of Jeddah [grant number UJ-22-DR-72].