A Theoretical Approach to Inclusion Complexation of Benzanilide and Fast Violet B with β-cyclodextrin

The theoretical investigation of inclusion complexation of amide-imidol  tautomer   of  two  guest  molecules  benzanilide (BA) and fast violet B (FVB) with \(\beta\)-cyclodextrin (\(\beta\)-CD) using DFT  B3LYP 3-21G  method in the gas phase. Benzanilide has no substitution in the basic skeleton and the other selected compound substituted with three groups such as –NH2, -CH3 and –OCH3 group in the same aromatic ring. The tautomer of two selected compounds was formed the stable inclusion complexes with the \(\beta\)-CD supramolecule. The theoretically calculated complexation energy was observed the negative value for all the inclusion complexes. This method was applicable to determine the structural assignment of the inclusion complexes between BA, FVB and \(\beta\)-CD.