Back to Search Start Over

Computational study of pyrazine-based derivatives and their N-oxides as high energy materials.

Authors :
Lin, He
Chen, Peng ‐ Yuan
Zhu, Shun ‐ Guan
Zhang, Lin
Peng, Xin ‐ Hua
Li, Hong ‐ Zhen
Source :
Journal of Physical Organic Chemistry; Jun2013, Vol. 26 Issue 6, p484-491, 8p, 2 Diagrams, 4 Charts, 4 Graphs
Publication Year :
2013

Abstract

Gas-phase heats of formation (HOF), solid-phase HOF, detonation properties, electronic structure and thermal stability for a series of polynitro pyrazine derivatives containing three heterocycles have been investigated using density functional theory. It is found that the nitro group is an efficient tool to improve HOF of pyrazine derivatives. Furthermore, detonation velocities and detonation pressures of these compounds are evaluated using empirical Kamlet-Jacobs equations. As a result, it indicates that the nitro group is useful to enhance detonation properties. Detonation velocities of five compounds are 9.67, 9.20, 9.74, 9.76 and 9.87 km/s, respectively, which are significantly larger than that of HMX (9.10 km/s). Bond dissociation energy is also performed to investigate their thermal stability, showing that thermal stability of these compounds is little affected by nitro groups or the position of substituent groups. Considering solid-phase HOF, detonation properties and thermal stability, some of pyrazine derivatives can be potential high energy density materials. Copyright © 2013 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
08943230
Volume :
26
Issue :
6
Database :
Complementary Index
Journal :
Journal of Physical Organic Chemistry
Publication Type :
Academic Journal
Accession number :
87694897
Full Text :
https://doi.org/10.1002/poc.3113