title: Lipophilicity assessment of ruthenium(II)-arene complexes by the means of reversed-phase thin-layer chromatography and DFT calculations.
abstract: The lipophilicity of ten ruthenium(II)-arene complexes was assessed by reversed-phase thin-layer chromatography (RP-TLC) on octadecyl silica stationary phase. The binary solvent systems composed of water and acetonitrile were used as mobile phase in order to determine chromatographic descriptors for lipophilicity estimation. Octanol-water partition coefficient, logK(OW), of tested complexes was experimentally determined using twenty-eight standard solutes which were analyzed under the same chromatographic conditions as target substances. In addition, ab initio density functional theory (DFT) computational approach was employed to calculate logK(OW) values from the differences in Gibbs' free solvation energies of the solute transfer from n-octanol to water. A good overall agreement between DFT calculated and experimentally determined logK(OW) values was established (R(2) = 0.8024-0.9658).
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
authors.forename: Khalil Salem A M
authors.initials: KS
authors.lastname: Shweshein
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
authors.forename: Filip
authors.initials: F
authors.lastname: Andrić
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
authors.forename: Aleksandra
authors.initials: A
authors.lastname: Radoičić
authors.affiliation: Institute for Chemistry, Technology and Metalurgy, Center of Chemistry, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia.
authors.forename: Matija
authors.identifier: 0000-0002-3809-0940
authors.initials: M
authors.lastname: Zlatar
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
authors.forename: Maja
authors.initials: M
authors.lastname: Gruden-Pavlović
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
authors.forename: Zivoslav
authors.initials: Z
authors.lastname: Tešić
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
authors.forename: Dušanka
authors.initials: D
authors.lastname: Milojković-Opsenica
mesh_terms: D002855:Chromatography, Thin Layer; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D000442:Octanols / Q000737:chemistry; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry*; D017975:Ruthenium Compounds / Q000737:chemistry*; D012997:Solvents
chemical_list: D056831:Coordination Complexes; D000442:Octanols; D011725:Pyridines; D017975:Ruthenium Compounds; D012997:Solvents