Synthesis, spectroscopic characterization, and DFT analysis of dichlorido(η6-p-cymene)ruthenium(II) complexes with isonicotinate-polyethylene glycol ester ligands

Ruthenium complexes have gained significant attention due to ruthenium similarity iron, lower toxicity, and higher anticancer effectiveness than other compounds. In this contribution, five new isonicotinate-polyethylene glycol ester ligands were synthesized characterized by NMR IR spectroscopies. The corresponding Ru(II) also obtained, their structure was elucidated traditional methods. optimization of structures performed at B3LYP/6-31+G(d,p) level theory for H, C, N, O atoms B3LYP/LanL2DZ Ru. intramolecular stabilization interactions assessed through the Natural Bond Orbital approach. chemical shifts predicted GIAO method compared experimental values. High correlation coefficients low mean absolute errors between these data sets proved that described well one. theoretical spectra compared, differences in most notable bands described. One (L5) (5) showed fluorescent properties methylisatoic moiety. electronic compound modeled TD-DFT method. difference 11 nm wavelength explained solvent solute. Further biological studies are advised series