Molecular dynamics simulation of configurational properties of complexes between β-cyclodextrin and 2,6-diaziadamantane in water

Photoelimination of nitrogen from adamantane and pentacycloundecane (PCU) diazirines: a spectroscopic study and supramolecular control †

“…32 The binding of 2 to β-CD and γ-CD was further investigated by molecular dynamics simulations. 42,43 Since complexation of 2 with macrocyclic hosts affects its photochemistry, irradiation of an aqueous solution of 2@CB [7] gave predominately the intramolecular photoproduct dehydroadamantane (>90%), 34 whereas irradiations of solid state inclusion complexes 2@β-CD and 2@γ-CD gave dehydroadamantane together with the products where adamantane was covalently bound to β-CD or γ-CD, respectively. 44,45 Our approach was to conduct a systematic investigation of the complexation of 1 with CB [7], β-CD, and γ-CD by 1 H NMR spectroscopy, ITC and circular dichroism experiments.…”