Relationship between Electronic Charges at Nitrogen Atoms of Nitro Groups and Thermal Reactivity of Nitramines

S. Zeman; Z. Friedl

doi:10.1023/b:jtan.0000033206.48754.7a

Jump to Content Jump to Main Navigation

Journal of Thermal Analysis and Calorimetry

Volume/Issue:: Volume 77: Issue 1

Relationship between Electronic Charges at Nitrogen Atoms of Nitro Groups and Thermal Reactivity of Nitramines

Authors: S. Zeman¹ and Z. Friedl²

View More View Less

¹ University of Pardubice Department of Theory & Technology of Explosives (DTTX) CZ-532 10 Pardubice Czech Republic
² Brno University of Technology Faculty of Chemistry CZ-612 00 Brno Czech Republic

DOI:: https://doi.org/10.1023/b:jtan.0000033206.48754.7a

Page Count:: 217–224

Publication Date:: 01 Jul 2004

Online Publication Date:: 03 Nov 2004

Article Category:: Research Article

Restricted access

Check for updates

Abstract

Thermal reactivity of eleven nitramines has been examined by means of non-isothermal differential thermal analysis, and the data were analyzed according to the Kissinger method. The reactivity was expressed as the E_aR⁻¹ slopes of the Kissinger relationship. Electronic charges, q^N, at nitrogen atoms of the nitramine molecules were calculated by means of ab initio DFT B3LYP/6-31G** method. The relationships were confirmed between the slopes E_aR⁻¹ and the q values for the nitro groups that are primarily split off. Conclusions are made in relation to the mechanism of initiation of polynitro compounds in general.