Abstract
AbstractA quantum‐chemical semi‐empirical PM3 and Gaussian 09 method has been used to evaluate the structure of a monolayer of α‐ and β‐cyclodextrins on a carbon surface. The adsorption energies for various types of packing of cyclodextrin molecules in a dense monolayer have been calculated. It has been established that the monolayers with the “sideway” orientation of the cyclodextrin molecules to the carbon surface are most energetically favorable.
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