Add time:08/03/2019 Source:sciencedirect.com
Encapsulation of Indole-7-carboxaldehyde (cas 1074-88-0) (I7C) inside nano sized cyclodextrin (α-, β-, γ-) cavities have been investigated by theoretical (PM3, HF, DFT, ONIOM methods) and experimental (UV–VIS, IR spectroscopy) results. β- cyclodextrin (CD) provides best trapping ability as its cavity size matches perfectly with the dimension of I7C. It is shown that in two specific orientations (P, Q), I7C can be encapsulated inside hydrophobic β-CD cavity by forming 1:1 inclusion complex. Intermolecular hydrogen bonding is observed to play a vital role in this encapsulation process. Present study on complexation mechanism is expected to provide a better knowledge on the reactivity of β-CD as drug carrier.
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