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A Possible Complex between TNT and Epinephrine – A DFT Study
Author(s) -
Türker Lemi,
Varış Serhat
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300497
Subject(s) - epinephrine , molecule , density functional theory , computational chemistry , chemical physics , spectral line , chemistry , physics , organic chemistry , quantum mechanics , medicine , anesthesia
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.