Lipophilicity assessment of ruthenium(II)-arene complexes by the means of reversed-phase thin-layer chromatography and DFT calculations.

摘要: The lipophilicity of ten ruthenium(II)-arene complexes was assessed by reversed-phase thin-layer chromatography (RP-TLC) on octadecyl silica stationary phase. binary solvent systems composed water and acetonitrile were used as mobile phase in order to determine chromatographic descriptors for estimation. Octanol-water partition coefficient, , tested experimentally determined using twenty-eight standard solutes which analyzed under the same conditions target substances. In addition, ab initio density functional theory (DFT) computational approach employed calculate values from differences Gibbs’ free solvation energies solute transfer n-octanol water. A good overall agreement between DFT calculated established (R2 = 0.8024–0.9658).