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

Abstract

U.S. Army Research Laboratory researchers applied Bader s 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.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2013
Accession Number
ADA586396

Entities

People

  • Edward F.C. Byrd

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Weapons Technologies

DTIC Thesaurus Topics

  • Aromatic Compounds
  • Chemistry
  • Computational Science
  • Density Functional Theory
  • Electron Density
  • Electrons
  • Energetic Materials
  • Insensitive Explosives
  • Materials
  • Materials Laboratories
  • Military Research
  • Molecules
  • Picric Acid
  • Sensitivity
  • Statistics
  • Styphnic Acids
  • Test Sets

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry
  • Regression Analysis.