Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters

Chemical Science
Virginia W MannerDaniel N Preston

Abstract

The sensitivity of explosives is controlled by factors that span from intrinsic chemical reactivity and chemical intramolecular effects to mesoscale structure and defects, and has been a topic of extensive study for over 50 years. Due to these complex competing chemical and physical elements, a unifying relationship between molecular framework, crystal structure, and sensitivity has yet to be developed. In order to move towards this goal, ideally experimental studies should be performed on systems with small, systematic structural modifications, with modeling utilized to interpret experimental results. Pentaerythritol tetranitrate (PETN) is a common nitrate ester explosive that has been widely studied due to its use in military and commercial explosives. We have synthesized PETN derivatives with modified sensitivity characteristics by substituting one -CCH2ONO2 moiety with other substituents, including -CH, -CNH2, -CNH3X, -CCH3, and -PO. We relate the handling sensitivity properties of each PETN derivative to its structural properties, and discuss the potential roles of thermodynamic properties such as heat capacity and heat of formation, thermal stability, crystal structure, compressibility, and inter- and intramolecular hydro...Continue Reading

References

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Citations

Jun 4, 2019·The Journal of Chemical Physics·Pamela BowlanShawn McGrane
Jul 1, 2019·The Journal of Chemical Physics·E MartínezM J Cawkwell
Jan 2, 2021·Forensic Science International : Synergy·Douglas J KlapecJulie Pannuto
Dec 23, 2020·ACS Applied Materials & Interfaces·Eric C ForrestAlexander S Tappan
Apr 2, 2020·The Journal of Physical Chemistry. a·Romain PerriotShawn D McGrane
May 21, 2020·The Journal of Physical Chemistry. a·Belinda Pacheco JohnsonDana D Dlott
Feb 28, 2020·The Journal of Organic Chemistry·Nicholas LeaseVirginia W Manner

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Methods Mentioned

BETA
NMR

Software Mentioned

PLATON
Cheetah Thermochemical Code
VASP
DFTB

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