TY  - JOUR
AU  - Kusmin, A.
AU  - Lechner, R.E.
AU  - Saenger, W.
TI  - Quasielastic small-angle neutron scattering from heavy water solutions of cyclodextrins
JO  - The journal of chemical physics
VL  - 134
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - PreJuSER-18981
SP  - 024518
PY  - 2011
N1  - R.E.L. thanks G. Steiner and B. Urban for very valuable technical assistance during the NEAT experiment. Two of us (A.K. and RE.L.) thank the Hahn-Meitner-Institut for its hospitality. Financial support for A.K. by the Institute of Chemistry and Biochemistry of the Freie Universitat Berlin is gratefully acknowledged.
AB  - We present a model for quasielastic neutron scattering (QENS) by an aqueous solution of compact and inflexible molecules. This model accounts for time-dependent spatial pair correlations between the atoms of the same as well as of distinct molecules and includes all coherent and incoherent neutron scattering contributions. The extension of the static theory of the excluded volume effect [A. K. Soper, J. Phys.: Condens. Matter 9, 2399 (1997)] to the time-dependent (dynamic) case allows us to obtain simplified model expressions for QENS spectra in the low Q region in the uniform fluid approximation. The resulting expressions describe the quasielastic small-angle neutron scattering (QESANS) spectra of D(2)O solutions of native and methylated cyclodextrins well, yielding in particular translational and rotational diffusion coefficients of these compounds in aqueous solution. Finally, we discuss the full potential of the QESANS analysis (that is, beyond the uniform fluid approximation), in particular, the information on solute-solvent interactions (e.g., hydration shell properties) that such an analysis can provide, in principle.
KW  - Cyclodextrins: chemistry
KW  - Deuterium Oxide: chemistry
KW  - Diffusion
KW  - Rotation
KW  - Scattering, Small Angle
KW  - Solutions
KW  - X-Ray Diffraction
KW  - Cyclodextrins (NLM Chemicals)
KW  - Solutions (NLM Chemicals)
KW  - Deuterium Oxide (NLM Chemicals)
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:21241131
UR  - <Go to ISI:>//WOS:000286471900059
DO  - DOI:10.1063/1.3518367
UR  - https://juser.fz-juelich.de/record/18981
ER  -