USING THEORETICAL DESCRIPTORS IN QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS - GAS-PHASE ACIDITY OF SOME HYDROCARBONS AND NITROHYDROCARBONS

Calculation of the gas phase acidity of some hydrocarbons and nitrohyd rocarbons is studied using direct (quantum mechanical) methods as well as a model equation, derived with the aid of correlation analysis, re lating empirical values to computational molecular parameters, Agreeme nt between directly calculated and empirical values is improved by cor relation equations, The correlation analysis model is statistically si gnificant and physically reasonable; gas phase acidity increases with acidity modelling parameters and decreases with basicity modelling par ameters.