Using theoretical descriptors in quantitative structure–property relationships: gas phase acidity of some hydrocarbons and nitrohydrocarbons

Abstract

Calculation of the gas phase acidity of some hydrocarbons and nitrohydrocarbons is studied using direct (quantum mechanical) methods as well as a model equation, derived with the aid of correlation analysis, relating empirical values to computational molecular parameters. Agreement between directly calculated and empirical values is improved by correlation equations. The correlation analysis model is statistically significant and physically reasonable; gas phase acidity increases with acidity modelling parameters and decreases with basicity modelling parameters.