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

Abstract

The theoretical investigation of inclusion complexation of amide-imidol tautomer of two guest molecules benzanilide (BA) and fast violet B (FVB) with β-cyclodextrin (β-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 β-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 β-CD.