Quantum chemistry modeling of the unimolecular decomposition mechanism and substituent effects of pyrazolo-tetrazine: A case study of BITE-101

Quantum chemistry modeling of the unimolecular decomposition mechanism and substituent effects of pyrazolo-tetrazine: A case study of BITE-101

4-amino-7,8-dinitropyrazolo-[5,1-d][1,2,3,5]-tetrazine 2-oxide (BITE-101) outperforms the benchmark explosive HMX in all aspects, showing application prospects as a new generation of high energy density material. To obtain the thermal decomposition mechanism and key intermediates of BITE-101, the in...

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Bibliographic Details
Main Authors: Zi-xuan Yang, Shuang-fei Zhu, Hai Duan, Rui-jun Gou, Yang Liu, Shu-hai Zhang
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2025-03-01
Series:Energetic Materials Frontiers
Subjects:
Quantum chemistry
Pyrazolo-tetrazine
Decomposition mechanism
Key intermediates
Functional groups
Online Access:http://www.sciencedirect.com/science/article/pii/S2666647225000041
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