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Int. J. Mol. Sci. 2007, 8(12), 1234-1264; doi:10.3390/i8121234
Article

Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research

1,* , 1, 1, 1, 1 and 4
Received: 14 November 2007 / Revised: 27 November 2007 / Accepted: 30 November 2007 / Published: 13 December 2007

Abstract

Although much has been discovered, discussed and written as to problems ofcontamination by various military unique compounds, particularly by the nitrogen basedenergetics (NOCs), remaining problems dictate further evaluation of actual and potentialrisk to the environment by these energetics and their derivatives and metabolites throughdetermination of their environmental impact—transport, fate and toxicity. This workcomprises an effort to understand structural relationships and degradation mechanisms ofcurrent and emerging explosives, including nitroaromatic; cyclic and cage cyclic nitramine;and a nitrocubane. This review of our computational chemistry and spectroscopic researchdescribes and compares competitive degradation mechanisms by free radical oxidative,reductive and alkali hydrolysis, relating them, when possible, to environmental risk.
Keywords: nitroaromatic / nitramine explosives; structural / activity relationships; degradation mechanisms nitroaromatic / nitramine explosives; structural / activity relationships; degradation mechanisms
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.

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Qasim, M.M.; Moore, B.; Taylor, L.; Gorb, L.; Leszczynski, J.; Honea, P. Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research. Int. J. Mol. Sci. 2007, 8, 1234-1264.

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Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert