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MO: Molekülphysik

MO 7: Poster I (Experimentelle Techniken, Spektroskopie, Cluster)

MO 7.14: Poster

Mittwoch, 6. März 2002, 11:00–13:00, Schloss

ab-initio calculation of β-cyclodextrin host complexation with guest binaphtyl derivatives — •Waheed Adeniyi Adeagbo¹, Peter Entel¹, and Volker Buß² — ¹Theoretical Low-Physics, Gerhard-Mercator University, 47048 Duisburg, Germany — ²Theoretical Chemistry, Gerhard-Mercator University, 47048 Duisburg, Germany

The results of first-principles structure optimization for the organic molecules of host-guest β-cyclodextrin-2,2’-Dihydroxyl-1,1’-binaphthyl complex as obtained by applying the density functional based tight-binding DFTB code which runs in the standard tight-binding as well as in the self-consistent-charge mode are presented. In particular we focus on the investigation of the most stable conformation of the host-guest complex by comparing the conformation energy of different orientations of the guest molecules inside the host. The complexation was carried out inside the water medium which provides the driving force for the complexation as the host cavity is hydrophobic. The relaxed structure of the host-guest represents in nature the ideal complex which is formed when the reaction is to be prepared in the laboratory. The result accounts for the formation of the stable adducts which involves mainly the hydroxyl groups of the guest molecule which interact with the hydrophobic cavity of the host with the formation of hydrogen bonding.