QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der waals surface property descriptors computed by transferable atom equivalent method
✍ Scribed by Breneman, Curt M.; Rhem, Marlon
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 333 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
The new transferable atom equivalent TAE method for rapid molecular electron density reconstruction was used to compute a set of molecular surface property descriptors. These descriptors were then used to construct HPLC column capacity factor PLS models for a series of high-energy materials. The new TAE-derived surface property indices are also available from ab initio or semiempirical wave functions, but the speed and accuracy of TAE reconstruction make it the method of choice for obtaining these indices. The new QSPR indices are based upon the extrema, distributions, and surface integrals of the electronic kinetic energy Ž . density, the Politzer average local ionization potential pip , and the electrostatic potential, as well as the rates at which these properties change normal to the 0.002-erau 3 molecular surface. The distribution of the properties were recorded as surface histograms. While property extrema and surface integral averages proved to be descriptive, the most useful new indices were found to correspond to histogram bin data computed for K and G surface kinetic energy densities.