Ab initio quantum chemical calculations (MPt/4-31G\*\*) were performed for the dihydrogen elimination reaction from protonated formaldehyde. The energy difference between reactants and products and the activation energies were found to be in good agreement with the corresponding experimental quantit
A Combined Theoretical and Experimental Approach to
β Scribed by Enrico Benassi; Ferdinando Spagnolo
- Book ID
- 106430301
- Publisher
- Springer US
- Year
- 2009
- Tongue
- English
- Weight
- 468 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0095-9782
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The thermal decomposition of three ni- (TNMA,3), were studied experimentally, and the reaction energies were calculated quantum-chemically [B3LYP/6-31G(d)//PM3/ ]. The compound that was most promising as a potential high energy density material (HEDM) was found to be 1,3-5-(NO 2 ) 3 -2,4,6-(N 3 ) 3