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

The inclusion complexation of the amide-imidol tautomer of two guest molecules, benzanilide (BA) and fast violet B (FVB), with -cyclodextrin (-CD) was studied theoretically using the DFT B3LYP 3-21G method in the gas phase. Benzanilide has no substitutions in the basic skeleton, while the other compounds are substituted with three groups in the same aromatic ring: –NH2, –CH3, and –OCH3. With the -CD supramolecule, the tautomer of two chosen chemicals formed stable inclusion complexes. For all of the inclusion complexes, the theoretically estimated complexation energy was found to be negative. The structural assignment of the inclusion complexes between BA, FVB, and -CD was determined using this approach.

Author (S) Details

A. Antony Muthu Prabhu
Department of PG Chemistry, Aditanar College of Arts and Science, Virapandianpatnam, Tiruchendur 628 216, Tamilnadu, India.

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