An Improved QSPR S tudy of ΔfG۰ of Som e Organic Molecules Based on AM۱ Calculation

This work is a part of our comprehensive investigation to correlate the experimental and calculated Gibbs energies of formation and report the results of a representative set of ۲۵ organi c molecules through the application of QSPR theory. T he structures of all organic molecules were d rawn into the Hyperche m program a nd optimize d using sem i-empirical AM۱ method. Then molecular de scriptors w ere calculated for each compound by the Dragon softw are on the minimal energy conform ations. The s tepwise SPSS was used for the sel ection of the variables th at resulted in the best fitted model s. Some possible extensions of this study are di scussed.

کلیدواژه ها:

Gibbs energy ، Hyperchem ، A M۱ method ، QSPR.