A Possible Complex between TNT and Epinephrine – A DFT Study. Issue 2 (28th November 2013)

• Record Type: Journal Article
• Authors: Türker, Lemi; Varış, Serhat
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 640:Issue 2(2014)
• Page Start: 334
• Page End: 338
• Publication Date: 2013-11-28
• Subjects: Epinephrine -- Adrenaline -- TNT -- Explosive -- Density functional calculations; Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201300497
• Languages: English
• ISSNs: 0044-2313

Abstract

Abstract: The interaction between TNT and a vitally significant biological molecule, epinephrine, was investigated at the level of density functional theory. Two models are constructed; (i) an intimate pair of TNT and epinephrine and (ii) a π complex of them. The calculations (in vacuo conditions) have showed that these molecules in the intimate pair model orient themselves in an angular arrangement, whereas a π complex formation between these molecules is quite likely in the case of parallel arrangement of aromatic rings. The calculated electrostatic charges, UV and NMR spectra support the idea of a strong interaction between TNT and epinephrine whatever the type of interaction is. Abstract :