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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Interaction of FOX-7 and Melatonin - A DFT Treatment

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  • EP ID EP596434
  • DOI 10.34198/ejcs.1119.1935
  • Views 238
  • Downloads 0

How To Cite

Lemi Türker (2019). Interaction of FOX-7 and Melatonin - A DFT Treatment. Earthline Journal of Chemical Sciences, 1(1), 19-35. https://europub.co.uk/articles/-A-596434