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Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations
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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Hindawi Publishing Corporation
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3919081/ https://www.ncbi.nlm.nih.gov/pubmed/24587761 http://dx.doi.org/10.1155/2014/862796 |
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author | Shweshein, Khalil Salem A. M. Andrić, Filip Radoičić, Aleksandra Zlatar, Matija Gruden-Pavlović, Maja Tešić, Živoslav Milojković-Opsenica, Dušanka |
author_facet | Shweshein, Khalil Salem A. M. Andrić, Filip Radoičić, Aleksandra Zlatar, Matija Gruden-Pavlović, Maja Tešić, Živoslav Milojković-Opsenica, Dušanka |
author_sort | Shweshein, Khalil Salem A. M. |
collection | PubMed |
description | 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). |
format | Online Article Text |
id | pubmed-3919081 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Hindawi Publishing Corporation |
record_format | MEDLINE/PubMed |
spelling | pubmed-39190812014-03-02 Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations Shweshein, Khalil Salem A. M. Andrić, Filip Radoičić, Aleksandra Zlatar, Matija Gruden-Pavlović, Maja Tešić, Živoslav Milojković-Opsenica, Dušanka ScientificWorldJournal Research Article 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). Hindawi Publishing Corporation 2014-01-22 /pmc/articles/PMC3919081/ /pubmed/24587761 http://dx.doi.org/10.1155/2014/862796 Text en Copyright © 2014 Khalil Salem A. M. Shweshein et al. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Article Shweshein, Khalil Salem A. M. Andrić, Filip Radoičić, Aleksandra Zlatar, Matija Gruden-Pavlović, Maja Tešić, Živoslav Milojković-Opsenica, Dušanka Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations |
title | Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations |
title_full | Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations |
title_fullStr | Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations |
title_full_unstemmed | Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations |
title_short | Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations |
title_sort | lipophilicity assessment of ruthenium(ii)-arene complexes by the means of reversed-phase thin-layer chromatography and dft calculations |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3919081/ https://www.ncbi.nlm.nih.gov/pubmed/24587761 http://dx.doi.org/10.1155/2014/862796 |
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