Catalytic Role of Solvated Electron in the Spontaneous Degradation of Insensitive Munition Compounds: Computational Chemistry Investigation
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 2021
- Accession Number
- AD1141149
Entities
People
- Danuta Leszczynska
- Jerzy Leszczynski
- Leonid Gorb
- Luidmyla K. Sviatenko
- Manoj K Shukla
- Sergly I. Okovytyy