Acta Phys. -Chim. Sin. ›› 1991, Vol. 7 ›› Issue (01): 30-35.doi: 10.3866/PKU.WHXB19910105

• ARTICLE • Previous Articles     Next Articles

A Quantum Chemical Study on the Mechanism of Thermolysis of Nitroguanidine

Hong San-Guo; Fu Xiao-Yuan   

  1. Jiangxi Normal University; Beijing Normal University
  • Received:1989-10-31 Revised:1990-03-01 Published:1991-02-15
  • Contact: Fu Xiao-Yuan

Abstract: MINDO/3 MO method has been used to study the mechanism of thermolysis of nitroguanidine. The geometric structures of the transition states are optimized by Powell's method, and confirmed by vibrational frequency analysis. The reaction pathways of the thermolysis have been traced by intrinsic reaction coordinate (IRC) proposed by Fukui. Our results show that there are two pathways for this thermal decomposition reaction (pathway Ⅰ giving rise to products. N_2O, H_2O and H_2NCN; pathway Ⅱ giving rise to products: N_2O, NH_3 and HNCO). They coexist and compete each other.

Key words: Nitroguanidine, Mechanism of thermolysis, Molecular orbital method