Failure of Correlating Partitioned Electrostatic Surface Potentials Using Bader's Atoms-in-Molecules Theory to Impact Sensitivities.

摘要

U.S. Army Research Laboratory researchers applied Bader atoms-in- molecules theory by partitioning the electrostatic surface potential, and associated Politzer parameters, into atom-specific areas with the resultant data correlated to impact sensitivity. Although we determined many correlations, we found no quantitative correlations for aromatic compounds, with several correlations exhibiting limited predictive capability. Attempts at using area- weighted parameters yielded negligible differences compared to the nonweighted parameters. Ultimately, we found no useful correlations with atom- or group- partitioned electrostatic surface potentials; one should refer to the associated supplemental material in the appendix of this report for the host of unsuccessful correlations and related Politzer parameters.