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Determinants of the host-guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM study

Abstract

The most widely used native cyclodextrins are α-, β- and γ-cyclodextrins containing six, seven or eight α-D-glucopyranoside units in the ring, respectively. Although the ligation properties of these host molecules have been extensively studied, a number of questions regarding their metal binding and selectivity remain unaddressed: To what extent does the size and flexibility of the host α-, β- and γ-cyclodextrin influence its metal affinity/selectivity? Which metal is the most preferred binding partner of α-, β- and γ-cyclodextrins? How do the charge, size and preferred coordination number of the metal cation shape its interactions with the host cyclodextrin? Can the guest metal cation inflict structural alterations in the host molecule and, if so, how do these changes correlate with the metal’s properties? In the present study, by employing density functional theory (DFT) calculations combined with polarizable continuum model (PCM) computations, we try to answer these questions by evaluating the thermodynamic parameters of the IA, IIA and IIIA group metal binding to α, β- and γ-cyclodextrins. We assess how the interaction between the two binding partners depends on (1) the size, valence state and preferred coordination number of the guest metal cation, (2) size and flexibility of the host molecule, and (3) dielectric properties of the environment. The series of group IA (Na+ and Rb+), IIA (Mg2+ and Sr2+) and IIIA (Al3+ and In3+) metal cations has been chosen for the task as it allows to study the effect of various metal parameters (variable charge, ionic radius and coordination number) on the strength and form of the interactions with the host cyclodextrins.

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Supplementary files

Publication details

The article was received on 25 Feb 2017, accepted on 12 May 2017 and first published on 16 May 2017


Article type: Paper
DOI: 10.1039/C7CP01253E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Determinants of the host-guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM study

    S. E. Angelova, V. Nikolova and T. Dudev, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01253E

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