Solvent induced ligand transmuted substituted pyrazole housed copper complexes: Synthesis, characterization, DFT and anti-microbial performance

  • Pyrazole-based ligand systems 3,5-dimethylpyrazole (L1) and 1-hydroxymethyl-3,5-dimethylpyrazole (L2OH) were synthesized and utilized to form copper complexes in various solvent environments. The ligand L2OH exhibits significant solvent-induced ligand transformation in polar protic solvent. The structural and electronic characteristics of the synthesized complexes were elucidated by X-ray single crystallography, Fourier Transform Infrared (FTIR) and electronic spectroscopy (UV-VIS). Whereas the ligand transformation has been evidenced from FTIR and Nuclear Magnetic Resonance (NMR) spectroscopic techniques. Furthermore, Density Functional Theory (DFT) highlights the pivotal role of solvent effects in modulating ligand transformations and complex formation, contributing to the rational design of metal-based bioactive compounds. Electronic transitions of the metal complexes have been analysed by time-dependent DFT (TD-DFT) calculations. The findings reinforce the significance ofPyrazole-based ligand systems 3,5-dimethylpyrazole (L1) and 1-hydroxymethyl-3,5-dimethylpyrazole (L2OH) were synthesized and utilized to form copper complexes in various solvent environments. The ligand L2OH exhibits significant solvent-induced ligand transformation in polar protic solvent. The structural and electronic characteristics of the synthesized complexes were elucidated by X-ray single crystallography, Fourier Transform Infrared (FTIR) and electronic spectroscopy (UV-VIS). Whereas the ligand transformation has been evidenced from FTIR and Nuclear Magnetic Resonance (NMR) spectroscopic techniques. Furthermore, Density Functional Theory (DFT) highlights the pivotal role of solvent effects in modulating ligand transformations and complex formation, contributing to the rational design of metal-based bioactive compounds. Electronic transitions of the metal complexes have been analysed by time-dependent DFT (TD-DFT) calculations. The findings reinforce the significance of transition metal complexes in the development of antimicrobial agents and metallo-pharmaceuticals. The synthesized pyrazole compounds showed 100% inhibition against bacterial strains Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Bacillus subtilis and the yeast Candida albicans at a concentration ranging from 3.9 to 62.5 µg/ml depending upon the strain tested.zeige mehrzeige weniger

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Autor*innen:Akash M PurohitORCiD, Rishi I Patel, Vidhi Bhatt, Elias MosaffaORCiD, Biswajit Bhattacharya, Arun K Manna, Bragadish Iyer, Franziska EmmerlingORCiD, Atanu BanerjeeORCiD
Dokumenttyp:Zeitschriftenartikel
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Englisch):Journal of Molecular Structure
Jahr der Erstveröffentlichung:2025
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.0 Abteilungsleitung und andere
Verlag:Elsevier B.V.
Jahrgang/Band:1345
Aufsatznummer:143001
Erste Seite:1
Letzte Seite:12
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Antibacterial and antifungal activity; DFT study; Pyrazole derivatives; Solvent induced ligand transformation Copper complexes
Themenfelder/Aktivitätsfelder der BAM:Material
Material / Materialdesign
DOI:10.1016/j.molstruc.2025.143001
ISSN:0022-2860
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:21.07.2025
Referierte Publikation:Ja
Datum der Eintragung als referierte Publikation:21.07.2025
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