Development and Application of Method Based on the Molecular Surface Electrostatic Potential in the Prediction of Solid Densities of Some Energetic Materials

초록

An algorithm based on van der Waals surface electrostatic potential (ESP) of molecules has been developed. In this algorithm, molecular geometries were optimized at B3LYP/6-31G* level of theory using Gaussian 98 package and were verified by frequency calculations. Molecular van der Waals surface was generated and electrostatic potential was calculated on this surface. QSPR studies based on the multiple linear correlations were used to predict several physicochemical properties of molecules.