Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole

Electronic structure methods based on quantum mechanics were employed to characterize elementary steps for the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole ( TBBT ). Homolytic C –NO 2 bond scission and ·NO 2 elimination were the most energetically favorable unimolecular p...

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Veröffentlicht in:	Theoretical chemistry accounts 2024-06, Vol.143 (6), Article 45
Hauptverfasser:	Ma, Congming, Hu, Kehan, Ma, Peng, Xia, Wenxin
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Cleavage Decomposition reactions Electronic structure Inorganic Chemistry Nitrogen dioxide Organic Chemistry Physical Chemistry Quantum mechanics Ring opening Theoretical and Computational Chemistry Thermal decomposition Triazoles
Online-Zugang:	Volltext
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