Theoretical Study on the Nitration of O-phenylenediamine by Density Functional Theory (DFT)
Rashed Taleb Rasheed , Emad Yousif ,Hadeel Salah Mansoor
Abstract

In this study nitration (electrophilic) affinities were calculated at all reactive positions of O-phenylenediamine (OPDA) in aromatic substitutions (electrophilic). Structures of products were optimized at B3LYP/6-31G level of theory. This was used in order to determine the effect of substituent (-NO2) on the stability, reactivity and other properties of the O-phenylenediamine. From the calculated values of total energy, higher occupied molecular orbital (HOMO), lower unoccupied molecular orbital (LUMO), energy gap (Egap), electrophilicity (ω), electronegativity (x), hardness (η), softness (S) obtained, it can be inferred that 2,3,4,5-Tetranitro O-phenylenediamine is more stable and less reactive than other calculated compounds.
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