Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim(I)-N-heterocyclic carbene complex: Synthesis, crystal structure, DFT calculations, optical and non linear optical properties

Zouaghi M. O., Amri N., Hassen S., Arfaoui Y., Özdemir N., ÖZDEMİR İ., ...Daha Fazla

INORGANICA CHIMICA ACTA, cilt.551, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 551
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.ica.2023.121459
  • Dergi Adı: INORGANICA CHIMICA ACTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core
  • Anahtar Kelimeler: New rhodium(I) N-heterocyclic carbene complex was synthesized in good yield by the reaction of rhodium dimer [Rh(OMe) (cycloocta-1, 5-diene: COD)]2 with benzimidazolium salts in tetrahydrofuran, The complex was characterized by IR 1H NMR and 13C NMR spectros, DENSITY FUNCTIONALS, DNA-BINDING, APPROXIMATION, THERMOCHEMISTRY, ABSORPTION, LIGANDS, SPECTRA, CU(II), ENERGY, CO(II)
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The synthesis and characterization of 1-(isobutyl)-3-(2.3.5.6 tetramethylbenzyl)-5.6-dimethylbenzimidazolium chloride and its N-functionalized Rhodium(I) N-heterocyclic carbene complex have been described. The ligand 2 and the complex 3 were characterized by IR, 1H NMR and 13C NMR spectroscopy, DART-TOF mass spec-trometry and elemental analysis. The coordination mode of the complex was confirmed by single crystal XRD analysis. We performed a comparative theoretical study in order to investigate the impact of the iridium on the optoelectronic and non-linear optical properties of the complex. The M06-2X functional with the mixed basis set (6-31G(d): def2tzvp) was found the best method for optimizing the studied complex since it displayed close geometric data to the experiment. As a novelty in this work, iridium was found to be a performer for NLO ap-plications over rhodium. This Rh(I)-N-Heterocyclic carbenes (NHC) showed good catalytic performance for the hydrosilylation of acetophenone derivatives with triethylsilane at 80 C for 1 h by using 1 mol % of this complex. The cytotoxic properties of the rhodium(I)-NHC complex have been assessed against MCF7 and MDA-MB-231 cancer cells and the complex show interest activity. The in vitro antibacterial activity of this complex were also investigated against Micrococcus luteus LB 14110, Listeria monocytogenes ATCC 19117, Salmonella Typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa and Candida albicans microorganisms indicated their significant biological potential. Additionally, the antioxidant activity of the same complex has been analyzed with DPPH center dot free radical through spectrophotometric method and the result inferred them as an antioxidant. The potential biological activities were investigated by using molecular docking analysis.