Density function theory study on the mechanisms of decomposition of HONO elimination reactions of 1,3,3-trinitroazetidine

Qing Hua Zhao*, Shao Wen Zhang, Qian Shu Li

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Decomposition mechanisms of HONO elimination reactions of 1,3,3-trinitroazetidine (TNAZ) are investigated using density function theory (DFT). Two difference HONO elimination channels are acquired. The structure, frequencies, energies and zero-point-energy of reactant, transition-states and intermediates are calculated using B3LYP/6-31 + G (d, p) level of theory. The calculated barrier heights of HONO elimination reaction are close to the active energy of TNAZ decomposition in solid state. Two HONO elimination channels may compete with each other. The HONO elimination reaction paths are predicted to be important for the decomposition of TNAZ in solid state.

Original languageEnglish
Pages (from-to)166-170
Number of pages5
JournalBeijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology
Volume26
Issue number2
Publication statusPublished - Feb 2006

Keywords

  • DFT
  • Decomposition mechanism
  • HONO
  • TNAZ

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