Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes
Author
dc.contributor.author
Barrientos, L.
Author
dc.contributor.author
Lang, E.
es_CL
Author
dc.contributor.author
Zapata Torres, Gerald Amilcar
es_CL
Author
dc.contributor.author
Celis Barros, C.
es_CL
Author
dc.contributor.author
Orellana, C.
es_CL
Author
dc.contributor.author
Jara Vergara, Paul
es_CL
Author
dc.contributor.author
Yutronic Sáez, Nicolás
es_CL
Admission date
dc.date.accessioned
2014-02-12T20:42:14Z
Available date
dc.date.available
2014-02-12T20:42:14Z
Publication date
dc.date.issued
2013
Cita de ítem
dc.identifier.citation
J Mol Model (2013) 19:2119–2126
en_US
Identifier
dc.identifier.other
doi:10.1007/s00894-012-1675-x
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/119775
General note
dc.description
Artículo de publicación ISI
en_US
Abstract
dc.description.abstract
The structural elucidation of 2α-cyclodextrin/
1-octanethiol, 2α-cyclodextrin/1-octylamine and 2α-
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 α-
cyclodextrin (α-CD) cavity. On the other hand, the hostguest
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.