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Title: Catalytic Role of Solvated Electron in the Spontaneous Degradation of Insensitive Munition Compounds : Computational Chemistry Investigation
Authors: Shukla, Manoj K.
Sviatenko, Luidmyla K.
Okovytyy, Sergly I.
Gorb, Leonid.
Leszczynska, Danuta.
Leszczynski, Jerzy.
Keywords: Insensitive munitions compounds
Publisher: Environmental Laboratory (U.S.)
Engineer Research and Development Center (U.S.)
Series/Report no.: Miscellaneous Paper (Engineer Research and Development Center (U.S.));no. ERDC/EL MP-21-2
Is Version Of: Sviatenko, Liudmyla K., Gorb, Leonid., Leszczynska, Danuta., Okovyty, Sergiy I., Shukla, Manoj K., and Leszczynski, Jerzy. Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation. Structural Chemistry, 32, 521–527 (2021).
Abstract: The DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), and NQ (nitroguanidine) are important insensitive energetic materials used in military applications. They may find their way to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of possible mechanisms for self-degradation of radical-anions formed by addition of solvated electron to DNAN, NTO, and NQ species was performed by computational study using the PCM(Pauling)/M06-2X/6-311++G(d,p) approach. Obtained results suggest that only NQ radical-anion is able for self-degradation by elimination of nitrite anion. Formation of urea radical on the earlier stage of the NQ radical-anion degradation was also predicted.
Description: Miscellaneous Paper
Gov't Doc #: ERDC/EL MP-21-2
Rights: Approved for Public Release; Distribution is Unlimited
Size: 12 pages / 715.14 kB
Types of Materials: PDF/A
Appears in Collections:Miscellaneous Paper

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