Influence of the Change in Charges on the Atoms of the CNO2Fragment of Nitrobenzene Derivatives Caused by Substituents on the Frequency of the Antisymmetric Stretching Vibration of the Nitro Group

Abstract

The dependence of the frequency of the antisymmetric stretching vibration of the nitro group of the para-derivatives of nitrobenzene on the charges on the atoms of the CNO2 group calculated by the PM3 method has been investigated. It is shown that a change in the position of the absorption band of the antisymmetric stretching vibration of the nitro group of para-derivatives of nitrobenzene, as well as Hammett's constants σ p , can be used as a measure of the electronic effect of substituents, that is, of a change in the charges on the atoms of the nitro group.