Computational Analysis of Some Aspects of a Synthetic Route to Ammonium Dinitramide
Abstract
The optimized geometry of 1, C2H5-0-C(double bonds oxygen)N(NO2)2, a precursor to ammonium dinitramide, has been computed at the ab initio HF/6-31G* level. We find no structural evidence that 1 exists in the ionic form, C2H5-O- C(triple bonds)0 + N(NO2)2-. The reaction of 1 with NH3 passes through a transition state that is consistent with a concerted substitution (Ingold mechanism) in which N(NO2)2- is the leaving group.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 27, 1993
- Accession Number
- ADA274648
Entities
People
- Peter Politzer
- Tore Brinck
Organizations
- University of New Orleans