| Autor: |
Parvari G; Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel., Levi M; Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel., Preshel Zlatsin M; Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel., Panz L; Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel., Grinstein D; Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel., Gottlieb L; RAFAEL, Advanced Defense Systems Limited , P.O. Box 2250, Haifa 3102101 , Israel., Denekamp C; RAFAEL, Advanced Defense Systems Limited , P.O. Box 2250, Haifa 3102101 , Israel., Eichen Y; Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel. |
| Abstrakt: |
The first steps in the gas-phase decomposition mechanism of N3,N6-bis (1 H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine, BTATz, anions and the kinetic isotope effects in these processes were studied using combined multistage mass spectrometry (MS/MS) and computational techniques. Two major fragmentation processes, the exergonic loss of nitrogen molecules and the endergonic loss of hydrazoic acid, were identified. The observation of a primary isotope effect supported by calculations suggests that the loss of a nitrogen molecule from the tetrazole ring involves proton migration, either to or within the terazole ring, as a rate-determining step. The fragmentation of a hydrazoic acid occurs through an asymmetrical retro-pericyclic reaction. Calculations show the relevance of these mechanisms to neutral BTATz. Our findings may contribute to the understanding of decomposition routes in these nitrogen-rich energetic materials and allow tailoring their reactivity and decomposition pathways for better control of performance. |
