- Conference date: 25–30 September 2008
- Location: Hersonissos, Crete (Greece)
The paper describes the use of quantum semi‐empirical PM3 calculations to establish the equilibrium geometry of a stable inclusion complex formed of 5‐flucytosine and α‐cyclodextrin. The global minima on the potential energy surface can be obtained in several steps. Some intermolecular parameters (ex.: the distance between the two studied molecules and the orientation of 5‐flucytosine in the α‐cyclodextrin cavity) are artificially modified in each step. A stable inclusion complex was obtained when the 5‐flucytosine is partially included into the α‐cyclodextrin cavity by the primary amino group.
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