Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory

October 26, 2006

Journal Article

Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of
Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from
Electronic Structure Theory

Abstract

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The heats of formation of 1H-imidazole, 1H-1,2,4-trizazole, 1H-tetrazole, CH3NO2, CH3N3, CH3NH2, CH2- CHNO2, HClO4, and phenol, as well as cations and anions derived from some of the molecules have been calculated using ab initio molecular orbital theory. These molecules are important as models for compounds used for energetic materials synthesis. The predicted heats of formation of the heterocycle-based compounds are in excellent agreement with available experimental values and those derived from proton affinities and deprotonation enthalpies to

Revised: January 3, 2008 | Published: October 26, 2006

Citation

Gutowski K.E., R.D. Rogers, and D.A. Dixon. 2006. "Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory." Journal of Physical Chemistry A 110, no. 42:11890-11897. doi:10.1021/jp0643698