Synthesis, structural characterization, thermal behaviour and antimicrobial activity of copper, cadmium and zinc chelates of traizole-thiole ligand in comparison with theoretical molecular orbital calculations

Abstract

T HIS research involved structural and molecular behaviour of the ligand HL, 4-amino-5-(2,2-dichloro-1-methylcyclopropyl)-4H-1,2,4-triazole-3-thiol toward the transition metal ions namely Cu (II), Cd(II) and Zn (II) had been studied using elemental analyses, magnetic, electronic, FT-IR, 1 H-NMR, XRD and Thermal analyses (TGA and DTA). The interpretation of practical data obtained had been evaluated and confirmed by theoretical molecular modelling. The computations had been done by software of Gaussian 09W package. The geometries of traizole-thiole ligand and its metal chelates were fully optimized using density functional theory B3LYP method. Their structures were confirmed via correlation between experimental and theoretical calculations. The ligand and its metal chelates biological activities had been tested against Gram-positive (Staphylococcus aureus ATTC 12600), Gram-negative (Escherichia coli ATTC 11775 and) bacteria, two fungus (Aspergillus flavus and Candida albicans).

New ligand metal complexes study: synthesis, spectroscopic, DFT, and docking studies, and molecular structure

“…The bands appeared correspond to 2 B 1g → 2 A 1g (dx 2y 2 →dz 2 ), 2 B 1g → 2 B 2g (dx 2 -y 2 →dxy) and 2 B 1g → 2 E g (dx 2 -y 2 →dxz, dyz) transitions, respectively. These data suggested an octahedral geometry of the Cu(II) complex The diffused reflectance spectrum of the Mn(II) complex pointed out three bands at 13,256, 18,420 and 21,253 cm −1 which are assigned to 4 A 1g → 6 A 1g , 4 T 2g (G)→ 6 A 1g and 4 T 1g (D)→ 6 A 1g transitions, respectively. It has μ eff value of 5.17 B.M.…”

“…Many cyclic peptides are employed in medicine, and the majority of them are derived from natural cyclic peptides. Because cyclic peptides have various properties that make them appealing as lead compounds for drug development and useful instruments for biochemical study, scientists have made a variety of efforts to generate physiologically active cyclic peptide molecules [1][2][3][4][5]. As a result, synthetic peptides can be used as early biological leads to quickly identify the molecular structural requirements of active pharmacological modulators.…”

Design, synthesize, physicochemical characterization, nonlinear optical properties structural elucidation, biomedical studies, and DNA interaction of some new mixed ligand complexes incorporating 4,6‐dimethylpyrimidine derivative and imidazole ligand

“…A lot of scientists were attracted to this area because of the growing benefit of it. [1][2][3] Mixed ligand chelates are recognized in scientific cooperation to play a central function in biomedical process. [4][5][6] These chelates were exposed to be psychologically active towards a series of organisms.…”

“…The preparation and investigation of studied mixed ligand chelates are progressively valuable. A lot of scientists were attracted to this area because of the growing benefit of it 1‐3 . Mixed ligand chelates are recognized in scientific cooperation to play a central function in biomedical process 4‐6 .…”

Pyrimidine hydrazide ligand and its metal complexes: synthesis, ‎characterization, and antimicrobial activities

“…Their varied pharmacological profile, sulfur, nitrogen, and oxygen-containing heterocyclic compounds still attract chemists' and researchers' attention in several areas e.g. antimicrobial (2)(3)(4), anticancer (5-7), inks (8,9), azo disperse dyes (10), antimicrobial (3), Antiproliferative (11).…”