The mechanism for the thermal decomposition of trans-azoisopropane has been studied using ab initio quantum mechanical approaches. The structural optimization methods include self-consistent field (SCF) and two-configuration SCF (TCSCF). Contrary to some current thought, azoisopropane decomposes through a ‘synchronous’ pathway, forming N2 and two isopropyl radicals: i.e., two C—N bonds break simultaneously. The stability of the isopropyldiazenyl radical has also been studied. The barrier Ea for 2-C3H7N2 decomposition predicted at the DZP CCSD(T) level of theory is 1-8 kcal mol-1 slightly smaller than the Ea for methyldiazenyl radical CH3N2 predicted at the same level of theory.
All Science Journal Classification (ASJC) codes
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry