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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
