Initial Mechanisms for the Unimolecular Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Initial Decomposition Channels
3.2. Kinetics Analysis
3.3. Molecular Dynamics Simulations
3.4. Discussion
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available from the authors. |
Reaction | Log(A, s−1) | Ea, kcal mol−1 | |
---|---|---|---|
LLM-105→P0+•NO2 | (k0) | 23.9 | 65.8 |
LLM-105→IM1 | (k1a) | 14.0 | 58.7 |
LLM-105→P1+•NO | (k1) | 14.0 | 58.7 |
LLM-105→IM2 | (k2a) | 13.1 | 13.1 |
LLM-105→P2+•OH | (k2) | 22.9 | 75.5 |
LLM-105→IM3 | (k3a) | 14.2 | 40.0 |
LLM-105→P3+•ONOH | (k3) | 23.8 | 86.2 |
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Cheng, N.; Gan, Q.; Yu, Q.; Zhang, X.; Li, R.; Qian, S.; Feng, C. Initial Mechanisms for the Unimolecular Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide. Molecules 2019, 24, 125. https://doi.org/10.3390/molecules24010125
Cheng N, Gan Q, Yu Q, Zhang X, Li R, Qian S, Feng C. Initial Mechanisms for the Unimolecular Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide. Molecules. 2019; 24(1):125. https://doi.org/10.3390/molecules24010125
Chicago/Turabian StyleCheng, Nianshou, Qiang Gan, Qian Yu, Xuemei Zhang, Rong Li, Shichuan Qian, and Changgen Feng. 2019. "Initial Mechanisms for the Unimolecular Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide" Molecules 24, no. 1: 125. https://doi.org/10.3390/molecules24010125