Interaction of FOX-7 and Melatonin - A DFT Treatment
Journal Title: Earthline Journal of Chemical Sciences - Year 2019, Vol 1, Issue 1
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.
Authors and Affiliations
Lemi Türker
Keywords
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- EP ID EP596434
- DOI 10.34198/ejcs.1119.1935
- Views 236
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