Triaminoguanidinium Ion in Triaminoguanidinium Nitrate by the MINDO/3 Semi-Empirical SCF-MO Treatment
Abstract
MINDO/3 semi-empirical SCF-MO calculations on the triaminoguanidinium ion of triaminoguanidinium nitrate have provided information on the total energy, core-core repulsion energy, electronic energy, charge distribution, heat of formation, ionization potential, and dipole moment of the cation. The effect of rotation across the N-N bonds on the values of these parameters is presented. The configuration of the cation with the lowest total energy corresponds to the configuration determined by x-ray analysis on a crystal of triaminoguanidinium nitrate and the energy barrier for the rotation of the three primary amino groups is of the order of 1.38 eV (31.8 Kcal).
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1980
- Accession Number
- ADA086092
Entities
People
- Arthur J. Bracuti
- Yvon P. Carignan
Organizations
- United States Army Armament Research, Development and Engineering Center