| dc.contributor.author |
Kokkinou, A |
en |
| dc.contributor.author |
Tsorteki, F |
en |
| dc.contributor.author |
Karpusas, M |
en |
| dc.contributor.author |
Papakyriakou, A |
en |
| dc.contributor.author |
Bethanis, K |
en |
| dc.contributor.author |
Mentzafos, D |
en |
| dc.date.accessioned |
2014-06-06T06:50:44Z |
|
| dc.date.available |
2014-06-06T06:50:44Z |
|
| dc.date.issued |
2010 |
en |
| dc.identifier.issn |
00086215 |
en |
| dc.identifier.uri |
http://dx.doi.org/10.1016/j.carres.2010.03.020 |
en |
| dc.identifier.uri |
http://62.217.125.90/xmlui/handle/123456789/5139 |
|
| dc.subject |
(R)-Camphor |
en |
| dc.subject |
(S)-Camphor |
en |
| dc.subject |
Crystal structure |
en |
| dc.subject |
Cyclodextrin |
en |
| dc.subject |
Inclusion complexes |
en |
| dc.subject.other |
(R)-Camphor |
en |
| dc.subject.other |
Carbonyl oxygen |
en |
| dc.subject.other |
Cyclodextrin dimers |
en |
| dc.subject.other |
Guest molecules |
en |
| dc.subject.other |
Hydrogen bondings |
en |
| dc.subject.other |
Inclusion complex |
en |
| dc.subject.other |
Molecular dynamics simulations |
en |
| dc.subject.other |
Hydrogen bonds |
en |
| dc.subject.other |
Mineralogy |
en |
| dc.subject.other |
Molecular dynamics |
en |
| dc.subject.other |
Molecular oxygen |
en |
| dc.subject.other |
Oligomers |
en |
| dc.subject.other |
Self assembly |
en |
| dc.subject.other |
X ray crystallography |
en |
| dc.subject.other |
Crystal structure |
en |
| dc.subject.other |
alpha cyclodextrin |
en |
| dc.subject.other |
camphor derivative |
en |
| dc.subject.other |
carbonyl derivative |
en |
| dc.subject.other |
dimer |
en |
| dc.subject.other |
oxygen |
en |
| dc.subject.other |
article |
en |
| dc.subject.other |
complex formation |
en |
| dc.subject.other |
crystal structure |
en |
| dc.subject.other |
enantiomer |
en |
| dc.subject.other |
hydrogen bond |
en |
| dc.subject.other |
molecular dynamics |
en |
| dc.subject.other |
priority journal |
en |
| dc.subject.other |
simulation |
en |
| dc.subject.other |
X ray crystallography |
en |
| dc.subject.other |
alpha-Cyclodextrins |
en |
| dc.subject.other |
Camphor |
en |
| dc.subject.other |
Crystallography, X-Ray |
en |
| dc.subject.other |
Molecular Dynamics Simulation |
en |
| dc.subject.other |
Molecular Structure |
en |
| dc.subject.other |
Stereoisomerism |
en |
| dc.subject.other |
Dryobalanops |
en |
| dc.title |
Study of the inclusion of the (R)- and (S)-camphor enantiomers in α-cyclodextrin by X-ray crystallography and molecular dynamics |
en |
| heal.type |
journalArticle |
en |
| heal.identifier.primary |
10.1016/j.carres.2010.03.020 |
en |
| heal.publicationDate |
2010 |
en |
| heal.abstract |
The inclusion of (R)- and (S)-camphor compounds in α-cyclodextrin has been studied by X-ray crystallography. The crystal structures of the complexes reveal that one guest molecule is accommodated inside the cavity formed by a head-to-head cyclodextrin dimer. In the crystal lattice, the dimers form layers which are successively shifted by half a dimer. In both (R)- and (S)-cases, the camphor molecule exhibits disorder and occupies three major sites with orientations that can be described as either 'polar' or 'equatorial'. Molecular dynamics simulations performed for the observed complexes indicate that although the carbonyl oxygen of both (R)- and (S)-camphor switches between different hydrogen bonding partners, it maintains the observed mode of 'polar' or 'equatorial' alignment. © 2010 Elsevier Ltd. All rights reserved. |
en |
| heal.journalName |
Carbohydrate Research |
en |
| dc.identifier.issue |
8 |
en |
| dc.identifier.volume |
345 |
en |
| dc.identifier.doi |
10.1016/j.carres.2010.03.020 |
en |
| dc.identifier.spage |
1034 |
en |
| dc.identifier.epage |
1040 |
en |