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Interaction between TNT and Melatonin-DFT Treatment
Date
2012-01-01
Author
Türker, Burhan Lemi
Atalar, Taner
Metadata
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The interaction between TNT and a biologically important molecule-melatonin-has been investigated at the level of density functional theory. The calculations showed that these molecules in vacuum conditions orient themselves almost parallel, face to face with each other. Various energies, physico-chemical, and quantum chemical properties of the system are computed. The calculated electrostatic charges, UV, and NMR spectra show the presence of a strong interaction between TNT and melatonin. However, presently, the nature of this interaction (whether an intimate pair or donor acceptor type p-complex formation) is not clear.
Subject Keywords
DFT calculations
,
Explosive
,
Melanotonin
,
N-acetyl-5-methoxyserotonin
,
TNT
URI
https://hdl.handle.net/11511/51621
Journal
POLYCYCLIC AROMATIC COMPOUNDS
DOI
https://doi.org/10.1080/10406638.2012.667499
Collections
Department of Chemistry, Article
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B. L. Türker and T. Atalar, “Interaction between TNT and Melatonin-DFT Treatment,”
POLYCYCLIC AROMATIC COMPOUNDS
, pp. 615–625, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51621.