Assessment of density prediction methods based on molecular surface electrostatic potential.

We compared the effectiveness of different molecular surface electrostatic potential (MESP)-based methods for calculating the density of CHNO explosives. Densities computed for 221 CHNO explosives of different chemical nature and functional groups and compared with the experimental values. The CHNO explosives in this work are divided into seven groups as group I nitrate-esters, group II nitramines, group III azides, group IV energetic materials containing benzene ring, group V energetic materials containing caged and strained rings, group VI energetic materials containing heterocyclic backbone, and group VII are the energetic materials containing fused ring. The computed densities using molecular volume method, Lee method, Kim method, Politzer method, and Rice method judged with experimental data indicates that Politzer and Rice method can be applied for the prediction of density. This study will be useful in selecting an MESP-based approach for the density estimation and directing research efforts towards the development of new CHNO explosives. Graphical Abstract The effectiveness of different molecular surface electrostatic potential (MESP)-based methods such as Lee method, Kim method, Politzer method, and Rice method for calculating the density of 221 CHNO explosives is assessed. The CHNO explosives are divided into seven groups as nitrate-esters, nitramines, azides, energetic materials containing- benzene ring, -caged and strained rings, -heterocyclic backbone, and -fused ring.