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Molecular Dynamics of Cyclodextrins in Water Solutions from NMR Deuterium Relaxation : Implications for Cyclodextrin Aggregation

Valente, A. J. M.; Carvalho, R. A.; Murtinho, D. and Söderman, O. LU (2017) In Langmuir 33(33). p.8233-8238
Abstract

The aggregation of the most common natural cyclodextrins (α-, β-, and γ-) in aqueous solutions is addressed by studying the CD-CD interactions using deuterium relaxation rates for deuterium labeled CDs. Relaxation times (T1) and their corresponding relaxation rates (R1 = 1/T1) provide information about the rotational correlation times of CDs and serve as a proxy for solute-solute interactions. Measured T1's for α-, β-, and γ-CD at the lowest CD concentrations were in agreement with predictions of a hydrodynamic model for toroids, in particular with regard to the dependence of T1 on CD size. On the other hand, the dependence of T1's with respect to the increase in CD... (More)

The aggregation of the most common natural cyclodextrins (α-, β-, and γ-) in aqueous solutions is addressed by studying the CD-CD interactions using deuterium relaxation rates for deuterium labeled CDs. Relaxation times (T1) and their corresponding relaxation rates (R1 = 1/T1) provide information about the rotational correlation times of CDs and serve as a proxy for solute-solute interactions. Measured T1's for α-, β-, and γ-CD at the lowest CD concentrations were in agreement with predictions of a hydrodynamic model for toroids, in particular with regard to the dependence of T1 on CD size. On the other hand, the dependence of T1's with respect to the increase in CD concentration could not be explained by hydrodynamic or direct interaction between CD molecules, and it is suggested that there is an equilibrium between monomeric and dimeric CD to account for the observed concentration dependence. No evidence in favor of large aggregates of CDs involving a non-negligible fraction was found for the investigated CDs.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
33
issue
33
pages
6 pages
publisher
The American Chemical Society
external identifiers
  • scopus:85027836700
ISSN
0743-7463
DOI
10.1021/acs.langmuir.7b01923
language
English
LU publication?
yes
id
d51daa95-20f3-4055-8a08-a3086e135de4
date added to LUP
2017-09-06 14:18:22
date last changed
2017-09-06 14:18:22
@article{d51daa95-20f3-4055-8a08-a3086e135de4,
  abstract     = {<p>The aggregation of the most common natural cyclodextrins (α-, β-, and γ-) in aqueous solutions is addressed by studying the CD-CD interactions using deuterium relaxation rates for deuterium labeled CDs. Relaxation times (T<sub>1</sub>) and their corresponding relaxation rates (R<sub>1</sub> = 1/T<sub>1</sub>) provide information about the rotational correlation times of CDs and serve as a proxy for solute-solute interactions. Measured T<sub>1</sub>'s for α-, β-, and γ-CD at the lowest CD concentrations were in agreement with predictions of a hydrodynamic model for toroids, in particular with regard to the dependence of T<sub>1</sub> on CD size. On the other hand, the dependence of T<sub>1</sub>'s with respect to the increase in CD concentration could not be explained by hydrodynamic or direct interaction between CD molecules, and it is suggested that there is an equilibrium between monomeric and dimeric CD to account for the observed concentration dependence. No evidence in favor of large aggregates of CDs involving a non-negligible fraction was found for the investigated CDs.</p>},
  author       = {Valente, A. J. M. and Carvalho, R. A. and Murtinho, D. and Söderman, O.},
  issn         = {0743-7463},
  language     = {eng},
  month        = {08},
  number       = {33},
  pages        = {8233--8238},
  publisher    = {The American Chemical Society},
  series       = {Langmuir},
  title        = {Molecular Dynamics of Cyclodextrins in Water Solutions from NMR Deuterium Relaxation : Implications for Cyclodextrin Aggregation},
  url          = {http://dx.doi.org/10.1021/acs.langmuir.7b01923},
  volume       = {33},
  year         = {2017},
}