Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials
✍ Scribed by Chan Kyung Kim; Soo Gyeong Cho; Chang Kon Kim; Hyung-Yeon Park; Hui Zhang; Hai Whang Lee
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 371 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
The densities of high energetic molecules in the solid state were calculated with a simplified scheme based on molecular surface electrostatic potentials (MSEP). The MSEP scheme for density estimation, originally developed by Politzer et al., was further modified to calculate electrostatic potential on a simpler van der Waals surface. Forty‐one energetic molecules containing at least one nitro group were selected from among a variety of molecular types and density values, and were used to test the suitability of the MSEP scheme for predicting the densities of solid energetic molecules. For comparison purposes, we utilized the group additivity method (GAM) incorporating the parameter sets developed by Stine (Stine‐81) and by Ammon (Ammon‐98 and ‐00). The absolute average error in densities from our MSEP scheme was 0.039 g/cc. The results based on our MSEP scheme were slightly better than the GAM results. In addition, the errors in densities generated by the MSEP scheme were almost the same for various molecule types, while those predicted by GAM were somewhat dependent upon the molecule types. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008