Computational chemistry cyclodextrin

Applications of computational chemistry to the study of cyclodextrins 98CRV1829. 

The first step to be taken in computational chemistry in order to study chemistry inside CD is to analyze the shape of the CD cavity itself. That is, to exactly know how the atoms are disposed in an isolated cyclodextrin molecule. From X-ray and neutron diffraction studies it is well known that CD have the shape of a truncated cone, as said in the introduction. In any case these diffraction experiments give the crystalline structure of CD which turns to be hydrated with several water molecules (see refs. [12,13] and references therein). 

An understanding of the recognition of chirality at a molecular level has become of interest in many fields of chemistry and biology. In the past decade, many attempts to clarify the mechanism of chiral recognition on CSPs for liquid chromatography have been made by means of chromatography, NMR spectroscopy,199 202 X-ray analysis, and computational methods.203 - 206 The successful studies have been mostly carried out for the small-molecule CSPs, especially cyclodextrin-based CSPs and Pirkle-type (brush-type) CSPs. In contrast, only a few mechanistic studies on chiral discrimination at the molecular... 

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