Interaction of FOX-7 and Melatonin - A DFT Treatment

Abstract

Within the limitations of density functional theory, the π-π type interaction between melatonin (a nocturnal hormone) and FOX-7 (an insensitive explosive) is investigated. Two composite structures have been considered in which 6- and 5-membered aromatic rings of melatonin are π-π linked to FOX-7 molecule. The structure optimization has been achieved at the level of B3LYP/6-31++G(d,p). The composite formed through the 5‑membered ring of melatonin is found more stable than the composite involving 6‑membered ring of melatonin and both of them are more stable than the composite having no π-π type interaction. Various structural, energetic, quantum chemical and spectral properties of the composites have been reported and discussed.