Effects of intramolecular amidos on C-NO₂ bond in nitro compounds

For the first time, this paper took population of nitryl in nitro compounds molecule as its ability to attract electrons(τ) a criterion for sensitivity of nitro compounds-the τ more strong, the compounds less sensible. Amino and nitro subsitutes were studied systematically at B3LYP/6-31G z.ast; z.ast; level and the results indicated: the para-amidos can strengthen C-NO₂ bond more than ortho-amidos, but meta-amidos can weaken it when amidos and nitros were in a conjugated system, the effects of amino on C-NO₂ bond mainly were inductive and spatial as they were not in a conjugated system, and these effect will be feeble when the two groups have been separated more than a number of carbon atoms away.