ELECTRONIC STRUCTURE CALCULATIONS FOR NITRO-SUBSTITUTED BENZENES

Author Institution: United States Army Ballistic Research LaboratoriesAb initio SCF calculations have been performed for nitrobenzene, m-dinitrobenzene and sym-trinitrobenzene. A minimal basis set (STO-3G) was used for the calculations. The details of the electronic population analyses for all three compounds will be discussed, as will the assignment of ionization potentials for nitrobenzene