Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association
| dc.contributor.author | Gamieldien, M R | |
| dc.contributor.author | Maestre, I | |
| dc.contributor.author | Jaime, C | |
| dc.contributor.author | Naidoo, Kevin J | |
| dc.date.accessioned | 2016-08-15T14:07:19Z | |
| dc.date.available | 2016-08-15T14:07:19Z | |
| dc.date.issued | 2010 | |
| dc.date.updated | 2016-08-15T11:32:16Z | |
| dc.description.abstract | Circular dichroism analysis and proton NMR experiments revealed that solutions of 3-O-(2-methylnaphthyl)-β-cyclodextrin form different dimer configurations. The exact nature of the dimer configurations were postulated to be of three types in which these capped cyclodextrins (CDs) are orientated in head-to-head and head-to-tail arrangements. Here we show from detailed computer simulations and free-energy calculations on the configurations that the head-to-head configuration in which the naphthyl groups are mutually inserted into each other’s CD cavities is the most favoured configuration. This configuration optimises the hydrophobic association of the naphthyl aromatic groups and the ring cavities as well as forming the most inter-CD hydrogen bonds of the three configurations. | en_ZA |
| dc.identifier | http://dx.doi.org/10.1002/cphc.200900541 | |
| dc.identifier.apacitation | Gamieldien, M. R., Maestre, I., Jaime, C., & Naidoo, K. J. (2010). Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association. <i>Chem. Phys. Chem.</i>, http://hdl.handle.net/11427/21256 | en_ZA |
| dc.identifier.chicagocitation | Gamieldien, M R, I Maestre, C Jaime, and Kevin J Naidoo "Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association." <i>Chem. Phys. Chem.</i> (2010) http://hdl.handle.net/11427/21256 | en_ZA |
| dc.identifier.citation | Gamieldien, M. R., Maestre, I., Jaime, C., & Naidoo, K. J. (2010). Optimal Configurations of “Capped” β‐Cyclodextrin Dimers in Water Maximise Hydrophobic Association. ChemPhysChem, 11(2), 452-459. | en_ZA |
| dc.identifier.issn | 1439-4235 | en_ZA |
| dc.identifier.ris | TY - Journal Article AU - Gamieldien, M R AU - Maestre, I AU - Jaime, C AU - Naidoo, Kevin J AB - Circular dichroism analysis and proton NMR experiments revealed that solutions of 3-O-(2-methylnaphthyl)-β-cyclodextrin form different dimer configurations. The exact nature of the dimer configurations were postulated to be of three types in which these capped cyclodextrins (CDs) are orientated in head-to-head and head-to-tail arrangements. Here we show from detailed computer simulations and free-energy calculations on the configurations that the head-to-head configuration in which the naphthyl groups are mutually inserted into each other’s CD cavities is the most favoured configuration. This configuration optimises the hydrophobic association of the naphthyl aromatic groups and the ring cavities as well as forming the most inter-CD hydrogen bonds of the three configurations. DA - 2010 DB - OpenUCT DP - University of Cape Town J1 - Chem. Phys. Chem. LK - https://open.uct.ac.za PB - University of Cape Town PY - 2010 SM - 1439-4235 T1 - Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association TI - Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association UR - http://hdl.handle.net/11427/21256 ER - | en_ZA |
| dc.identifier.uri | http://hdl.handle.net/11427/21256 | |
| dc.identifier.vancouvercitation | Gamieldien MR, Maestre I, Jaime C, Naidoo KJ. Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association. Chem. Phys. Chem.. 2010; http://hdl.handle.net/11427/21256. | en_ZA |
| dc.language | eng | en_ZA |
| dc.publisher | Wiley-VCH Verlag | en_ZA |
| dc.publisher.institution | University of Cape Town | |
| dc.source | Chem. Phys. Chem. | en_ZA |
| dc.source.uri | http://www.wiley-vch.de/publish/en/journals/alphabeticIndex/2267/?sID=dvarrj3a0uki5bmeroqjkgm866 | |
| dc.title | Optimal Configurations of “Capped” β-Cyclodextrin Dimers in Water Maximise Hydrophobic Association | en_ZA |
| dc.type | Journal Article | en_ZA |
| uct.type.filetype | Text | |
| uct.type.filetype | Image | |
| uct.type.publication | Research | en_ZA |
| uct.type.resource | Article | en_ZA |