Conformational and circular dichroism studies on cyclodextrin inclusion complexes

Abstract

A framework aimed at elucidating the structure of inclusion complexes between cyclodextrins (CDx) and several chromophores of photochemical interest is presented. The scheme is composed by a set of Molecular Mechanics calculations, Monte Carlo simulations including solvent effects and reproduction of the Induced Circular Dichroism (ICD) using quantum mechanically calculated properties combined to the Kirkwood -Tinoco expressions for the induced rotational strength . Examples of molecular recognition between α,β and γ -CDx and a variety of chromophores of fundamental as well as of applicative interest , such as phenols, dimethoxybenzenes and buckminsterfullerene are examined. The method proposed proves to be a suitable instrument to elucidate different geometrical configurations and to be able to gain insight into the relationship between structural and dynamic properties of the complexes studied.