Molecular surface electrostatic potential method to predict physicochemical properties

초록

To predict physicochemical properties of organic and high energetic materials (HEM), we developed QSPR scheme using various molecular descriptors. The most important descriptors are those derived from the 3D structures of molecules optimized at the B3LYP/6-31G(d) method.[1] These 3D descriptors are enough to estimate some static properties of molecules. [2] However, to predict physical properties related to phase transition such as melting points, these descriptors cannot give a satisfactory correlation. Therefore, we developed new scheme, which considered all-dimensional descriptors in the QSPR equations. This updated method applied to predict melting points, sublimation enthalpies of organic and HEM molecules. On the other hand, it becomes necessary to screen large database to find and develop new HEM candidates. In order to examine if some inexpensive methods can be utilized for the purposes, semi-empirical and molecular mechanic methods were reviewed and some encouraging results were obtained.