Experimental and Quantum Mechanical Investigation of N-heterocyclic Carbene Palladium Complex: Synthesis and Antibacterial Activity
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY, cilt.12, sa.6, ss.7804-7816, 2022 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 12 Sayı: 6
- Basım Tarihi: 2022
- Doi Numarası: 10.33263/briac126.78047816
- Dergi Adı: BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Sayfa Sayıları: ss.7804-7816
- Anahtar Kelimeler: DFT, N-heterocyclic carbene, palladium, PEPPSI complex, X-ray crystallography, CROSS-COUPLING REACTIONS, NHC
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
In this study, we report the synthesis, characterization, and biological activity of Pd-NHC-PEPPSI complex 2a. Further confirmations of structural details were provided by a single-crystal X-ray. A single crystal of 2a shows that the coordination geometry around Pd slightly distorted square-planar geometry. Intermolecular interactions have been studied through the NBO analyses. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations. Moreover, the complex 2a showed a remarkable antimicrobial effect against Micrococcus luteus LB 14110mm, Listeria monocytogenes ATCC 19117, Salmonella typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa, and Candida albicans.