Calculating Heat of Formation Values of Energetic Compounds: A Comparative StudyReport as inadecuate




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Advances in Physical Chemistry - Volume 2016 2016, Article ID 5082084, 11 pages -

Research Article

Department of Chemistry, Millersville University of Pennsylvania, Millersville, PA 17551, USA

Department of Chemistry and Biochemistry, University of Northern Iowa, Cedar Falls, IA 50614, USA

Received 9 October 2015; Revised 26 December 2015; Accepted 27 December 2015

Academic Editor: Dennis Salahub

Copyright © 2016 Michael S.
Elioff et al.
This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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 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 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 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 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 .
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.





Author: Michael S.
Elioff, Jordan Hoy, and John A.
Bumpus


Source: https://www.hindawi.com/



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