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https://hdl.handle.net/11681/41122| 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 DFT Degradation DNAN NQ NTO |
| 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). https://doi.org/10.1007/s11224-020-01710-w |
| 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 |
| URI: | https://hdl.handle.net/11681/41122 http://dx.doi.org/10.21079/11681/41122 |
| Size: | 12 pages / 715.14 kB |
| Types of Materials: | PDF/A |
| Appears in Collections: | Miscellaneous Paper |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| ERDC-EL MP-21-2.pdf | 715.14 kB | Adobe PDF |  View/Open |