QSPR modeling of formation constants of diverse pentazadiene complexes using genetic algorithm-multiple linear regression

Quantitative structure–property relationships(QSPR) models for the formation constants of 27 complexes of pentazadienes were established. The method is applied to a set of 27 complexes of pentazadiene structures and results are quite good, with lower average deviations than experimental uncertainties. Formation constants for complexes of petazadienes with Hg2+ ions have been determined at 25 °C in methanol solution. The suitable set of the molecular descriptors was calculated, and the important descriptors were selected by the genetic algorithm-multiple linear regression(GA-MLR).

Keywords:

formation constant , GA-MLR , petazadiene , molecular descriptors