The validation of ½C=O as electronic descriptor for application in QSAR/QSPR studies

Abstract

With the aim of validanting the use of carbonyl group absorption frequency, ½C=O, at the IR as electronic descriptor for application in QSAR/QSPR studies, this paper correlates quantitatively the chemical structure of the benzhydrazides para-substituted with the electronic effect of its substituents. The validation has been achieved with application of the Hammett equation adapted to the IR absorption frequency using the Billin Program, 98 version. It has been used the Hammett substituents constants, ÃP, ÃI, ÃR and the Swain and Lupton constants, N, O, observing an excellent correlation with ½C=O and ÃP, also allowing, on the set of compounds analysed, quantify individually the inductive and resonance effects influence on the polarity of carbonyl group.