Faculty Publications

Calculating Heat Of Formation Values Of Energetic Compounds: A Comparative Study

Document Type

Article

Journal/Book/Conference Title

Advances in Physical Chemistry

Volume

2016

Abstract

Heat of formation is one of several important parameters used to assess the performance of energetic compounds. We evaluated the ability of six different methods to accurately calculate gas-phase heat of formation (Δ f H 298, g o) values for a test set of 45 nitrogen-containing energetic compounds. Density functional theory coupled with the use of isodesmic or other balanced equations yielded calculated results in which 82% (37 of 45) of the Δ f H 298, g o values were within ±2.0 kcal/mol of the most recently recommended experimental/reference values available. This was compared to a procedure using density functional theory (DFT) coupled with an atom and group contribution method in which 51% (23 of 45) of the Δ f H 298, g o values were within ±2.0 kcal/mol of these values. The T1 procedure and Benson's group additivity method yielded results in which 51% (23 of 45) and 64% (23 of 36) of the Δ f H 298, g o values, respectively, were within ±2.0 kcal/mol of these values. We also compared two relatively new semiempirical approaches (PM7 and RM1) with regard to their ability to accurately calculate Δ f H 298, g o. Although semiempirical methods continue to improve, they were found to be less accurate than the other approaches for the test set used in this investigation.

Department

Department of Chemistry and Biochemistry

Original Publication Date

1-1-2016

DOI of published version

10.1155/2016/5082084

Repository

UNI ScholarWorks, Rod Library, University of Northern Iowa

Language

en

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