Ionization of NO by superhalogens: DFT and QTAIM approaches

Abstract

 Nitric oxide (NO) is a precursor to NO2, toxic gas, and a major air pollutant. Its ionization has been difficult due to its high ionization energy. We propose here the ionization of NO to NO+ using superhalogens. We study the interaction of NO with superhalogens (X = LiF2, BeF3 and, BF4) using DFT and QTAIM approaches, which lead to the formation of NO-X complexes. These complexes and their isomers are ionic with positively charged NO, which can be stabilized by two F–N bonds and F–O bonds, respectively. This reveals that NO can be ionized by electron transfer to superhalogens. The size of superhalogens has been noticed to play a crucial in the ionization of NO.