IIA/IIB group metal cations hosted by β-cyclodextrin: a DFT study

Although there is a lot of information about cyclodextrins (CDs) and their coordination complexes, there are still many open questions concerning the factors influencing the processes of their metal binding and selectivity. The purpose of this study is to clarify the factors that drive the formation of beta CDs - metal ion complexes. A DFT computational study of complexes of beta CDs with IIA/IIB group metal cations (Be2+, Mg2+, Ca2+, Sr2+, Ba2+, Zn2+, Cd2+, Hg2+) was performed to determine the main factors (ionic radius, preferred coordination number and degree of hydration of the metal cation, dielectric constant of the medium, etc.) controlling the processes of metal binding and selectivity in these systems.