Shweshein Khalil Salem A M, Andrić Filip, Radoičić Aleksandra, Zlatar Matija, Gruden-Pavlović Maja, Tešić Zivoslav, Milojković-Opsenica Dušanka
Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, P.O. Box 51, 11158 Belgrade, Serbia.
Institute for Chemistry, Technology and Metalurgy, Center of Chemistry, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia.
ScientificWorldJournal. 2014 Jan 22;2014:862796. doi: 10.1155/2014/862796. eCollection 2014.
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).
通过在十八烷基硅胶固定相上进行反相薄层色谱（RP-TLC）来评估十种钌（II）-芳烃配合物的亲脂性。以水和乙腈组成的二元溶剂体系作为流动相，以确定用于亲脂性估计的色谱描述符。使用28种标准溶质通过实验测定受试配合物的正辛醇-水分配系数logK(OW)，这些标准溶质在与目标物质相同的色谱条件下进行分析。此外，采用从头算密度泛函理论（DFT）计算方法，根据溶质从正辛醇转移到水中时吉布斯自由溶剂化能的差异来计算logK(OW)值。DFT计算值与实验测定的logK(OW)值之间建立了良好的总体一致性（R(2) = 0.8024 - 0.9658）。
