Molecular Dynamics Simulation of Configurational Properties of Complexes between β-Cyclodextrin and 2,6-Diaziadamantane in Water

Gerhard Zifferer (1) , Andreas Kornherr (2) , Udo H Brinker (3)

1 Institut für organische Chemie [Wien]
2 Mondi Business Paper Services AG
3 Institute of Organic Chemistry

Supramolecular complexes between β-cyclodextrin and 2,6-diaziadamantane in water are prepared by molecular dynamics simulations. A large number of arrangements taken from trajectories in picosecond intervals are analyzed with respect to relative orientation and compared to results obtained for 2-aziadamantane containing a single diazirine functionality only. While for the latter two stable orientations have been observed, 2,6-diaziadamantane exhibits a single favourite orientation which is similar to the energetically more preferred orientation of 2-aziadamantane. Furthermore, the influence of the guest on the shape of the host is studied in some detail.

Mots clés: Physical Sciences

Gerhard Zifferer, Andreas Kornherr, Udo H Brinker. Molecular Dynamics Simulation of Configurational Properties of Complexes between β-Cyclodextrin and 2,6-Diaziadamantane in Water. Molecular Simulation, 2008, 34 (10-15), pp.1177-1183. ⟨10.1080/08927020802193145⟩. ⟨hal-00515037⟩