Proposed Proton-Transfer Mechanism for the Initial Decomposition Steps of BTATz
Galit Parvari1, Moran Levi1, Maya Preshel Zlatsin1
1Schulich Faculty of Chemistry , Technion-Israel Institute of Technology , Technion City, Haifa 3200008 , Israel.
The Journal of Physical Chemistry. A
|June 13, 2018
Summary
The decomposition of BTATz anions involves nitrogen loss and hydrazoic acid fragmentation. Proton migration is key to nitrogen loss, aiding the design of energetic materials.
Area of Science:
- Energetic Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Nitrogen-rich compounds like BTATz are crucial energetic materials.
- Understanding their decomposition mechanisms is vital for safety and performance.
- Gas-phase decomposition pathways require detailed investigation.
Purpose of the Study:
- To elucidate the initial gas-phase decomposition steps of BTATz anions.
- To investigate the kinetic isotope effects in these fragmentation processes.
- To provide insights into the reactivity and decomposition control of energetic materials.
Main Methods:
- Combined multistage mass spectrometry (MS/MS) for fragmentation analysis.
- Computational techniques (e.g., DFT) for mechanistic studies and kinetic isotope effect calculations.
- Analysis of fragmentation patterns and isotopic labeling.
Main Results:
- Identified two primary fragmentation pathways: exergonic nitrogen molecule loss and endergonic hydrazoic acid loss.
- Observed a primary kinetic isotope effect in nitrogen molecule loss, indicating proton migration as a rate-determining step.
- Fragmentation of hydrazoic acid proceeds via an asymmetrical retro-pericyclic reaction, relevant to neutral BTATz as well.
Conclusions:
- Proton migration is crucial for the nitrogen loss mechanism in BTATz anions.
- The identified mechanisms offer a basis for tailoring the reactivity and performance of nitrogen-rich energetic materials.
- This study enhances the understanding of decomposition routes in high-energy density materials.
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