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Density functional study of the structure and some decomposition reactions of the dinitramide anion N(NO2)2−

✍ Scribed by Peter Politzer; Jorge M. Seminario; Monica C. Concha; Paul C. Redfern

Book ID
113258039
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
425 KB
Volume
287
Category
Article
ISSN
0166-1280

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Computational study of the structure of
Computational study of the structure of dinitraminic acid, HN(NO2)2, and the energetics of some possible decomposition steps
✍ Peter Politzer; Jorge M. Seminario 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 341 KB

MP2/6-3 lG\* geometric optimizations combined with non-local density functional energy calculations were used to determine the structure of dinitraminic acid, HN(N02)\*, and the energetics of several processes that may be involved in its decomposition. These include bond cleavage and also fragmentat