ELECTRONIC STRUCTURE CALCULATIONS FOR NITRO-SUBSTITUTED BENZENES
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Date
1976
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Publisher
Ohio State University
Abstract
Ab 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.
Description
Author Institution: United States Army Ballistic Research Laboratories