Mononitro-monoperchlorylbenzenes - A DFT Treatment

Abstract

Perchloryl derivatives, especially aromatic ones have some explosive character and decompose explosively when they are initiated. In the present study, ortho, meta and para nitro isomers of perchlorylbenzene have been considered within the framework of density functional theory at the level of B3LYP/6-311++G(d,p). The results have indicated that they are electronically stable such that the para isomer is more stable than the others whereas the ortho isomer is the least stable of all. Various quantum chemical properties of these isomers are harvested and discussed. The calculated UV-VIS spectra of the isomers have been obtained and the impact sensitivity order is estimated as meta < para < ortho. Also nucleus independent chemical shifts values for the isomers are calculated which yield the aromaticity order of ortho > meta > para.