%0 Journal Article %1 RN80 %A Barrientos, L. %A Lang, E. %A Zapata-Torres, G. %A Celis-Barros, C. %A Orellana, C. %A Jara, P. %A Yutronic, N. %D 2013 %J Journal of Molecular Modeling %K complexes, constants dqcauchile elucidation, host-guest inclusion-compounds, interaction, structural supramolecular %N 5 %P 2119-2126 %R 10.1007/s00894-012-1675-x %T Structural Elucidation of Supramolecular Alpha-Cyclodextrin Dimer/Aliphatic Monofunctional Molecules Complexes %U /brokenurl#<Go to ISI>://WOS:000318274700022 %V 19 %X The structural elucidation of 2 alpha-cyclodextrin/1-octanethiol, 2 alpha-cyclodextrin/1-octylamine and 2 alpha-cyclodextrin/1-nonanoic acid inclusion complexes by nuclear magnetic resonance (NMR) spectroscopy and molecular modeling has been achieved. The detailed spatial configurations are proposed for the three inclusion complexes based on 2D NMR method. ROESY experiments confirm the inclusion of guest molecules inside the alpha-cyclodextrin (alpha-CD) cavity. On the other hand, the host-guest ratio observed was 2:1 for three complexes. The detailed spatial configuration proposed based on 2D NMR methods were further interpreted using molecular modeling studies. The theoretical calculations are in good agreement with the experimental data.

@article{RN80, abstract = {The structural elucidation of 2 alpha-cyclodextrin/1-octanethiol, 2 alpha-cyclodextrin/1-octylamine and 2 alpha-cyclodextrin/1-nonanoic acid inclusion complexes by nuclear magnetic resonance (NMR) spectroscopy and molecular modeling has been achieved. The detailed spatial configurations are proposed for the three inclusion complexes based on 2D NMR method. ROESY experiments confirm the inclusion of guest molecules inside the alpha-cyclodextrin (alpha-CD) cavity. On the other hand, the host-guest ratio observed was 2:1 for three complexes. The detailed spatial configuration proposed based on 2D NMR methods were further interpreted using molecular modeling studies. The theoretical calculations are in good agreement with the experimental data.}, added-at = {2019-12-04T03:57:35.000+0100}, author = {Barrientos, L. and Lang, E. and Zapata-Torres, G. and Celis-Barros, C. and Orellana, C. and Jara, P. and Yutronic, N.}, biburl = {https://www.bibsonomy.org/bibtex/2e3e00a3234bd65a2f3dc0c0da8f7b7e6/dqcauchile}, doi = {10.1007/s00894-012-1675-x}, interhash = {facd5679bcde213dac240b360dbe61b5}, intrahash = {e3e00a3234bd65a2f3dc0c0da8f7b7e6}, issn = {1610-2940}, journal = {Journal of Molecular Modeling}, keywords = {complexes, constants dqcauchile elucidation, host-guest inclusion-compounds, interaction, structural supramolecular}, number = 5, pages = {2119-2126}, timestamp = {2019-12-04T03:58:17.000+0100}, title = {Structural Elucidation of Supramolecular Alpha-Cyclodextrin Dimer/Aliphatic Monofunctional Molecules Complexes}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000318274700022}, volume = 19, year = 2013 }