QSPR studies on the prediction of sublimation enthalpies using 3D MSEPModel

초록

Sublimation enthalpy is a property of practical significance in determining the stability of crystal structures and is the sum of fusion and vaporization enthalpies. Since it represents the contribution of intermolecular interactions to the energy content of materials, it should also be taken into account to estimate the performance of energetic materials or hazards of chemical substances. In this work, we tried to derive some QSPR equations for 1300 organic molecules. All the structures were fully optimized at the B3LYP/6-31G(d) level of theory and 3D molecular descriptors were generated from the electrostatic potential calculated on the van der Waals molecular surface of molecules, called MSEP model. The derived results are compared with the models developed from fragment contributions and genetic algorithm and further application is suggested based on the results.