NDLI: Inclusion complexes of spin-labeled indoles with cyclodextrins in aqueous solutions

Content Provider	Springer Nature Link
Author	Livshits, V. A. Dzikovski, B. G. Avakyan, V. G. Samardak, E. A. Polyakova, E. Yu. Rudyak, V. Yu. Alfimov, M. V.
Copyright Year	2005
Abstract	Guest-host complexes of β- and γ-cyclodextrins (CDs) with two spin-labeled indole derivatives having the same molecular weights but different structures were studied by EPR spectroscopy in aqueous solutions and semiempirical quantum-chemical calculations of these systems were carried out. In the presence of CD the polarity of the NO group environment decreases and the rotational correlation time (τ) of guest molecules increases. Both indole derivatives form 1 : 1 complexes with γ-CD, the binding constants of the complexes being different more than twice. Simulation of EPR spectra made it possible to determine the indole ring orientation relative to the plane of the host molecule (at angles in the range 30–60°) and the rotational diffusion coefficients of the complexes, which corresponded to the hydrodynamic volume of one γ-CD molecule. In contrast to the complexes with γ-CD the rotational correlation times, τ, of the complexes with β-CD correspond to a hydrodynamic volume which much exceeds the volume of a single β-CD molecule. The complexes with β-CD are also characterized by more hydrophobic environment for guest molecules and absence of spin exchange with Ni$^{2+}$ ions in the aqueous solution. There results are consistent with a dimeric structure of β-CD in the complex and with the orientation of the long axis of the guest molecule along the dimer axis. The energies and geometric parameters were calculated for all complexes by the PM3 method with a conventional set of parameters. The optimized energetically stable structures of the 1 : 1 complexes with γ-CD and of the 1 : 2 complexes with β-CD are consistent with experimental data.
Starting Page	1169
Ending Page	1177
Page Count	9
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	54
Issue Number	5
e-ISSN	15739171
Language	English
Publisher	Kluwer Academic Publishers-Consultants Bureau
Publisher Date	2005-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	EPR spectroscopy spin probes cyclodextrins guest-host complexes indoles rotation dynamics semiempirical quantum-chemical calculations Inorganic Chemistry Organic Chemistry Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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