Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of

• 作 者: 贡雪东 肖鹤鸣 董海山
• 机 构: Department of Chemistry,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China,De
• 出 处: Chinese Journal of Chemistry
• 发表日期: 1998年04期
• 关键词: bonds initiated substitution isomers breaking cleavage benzene substituted orbit

The geometries,heats of formation and electronic structures of 15 azido-derivatives of 1,2,3-TNB (Ⅰ),1,2,4-TNB (Ⅱ) and 1,3,5-TNB (Ⅲ) have been studied using quantum chemical AMI method at HF level.The effect of azido substitution on the structures and properties of TNBs has been discussed and the relative stability of the title compounds has been established.The processes of the decomposition of the title compounds by breaking C-NO2,C-N3 and CN-N2 bonds are investigated at UHF-AM1 level.It is shown that the decomposition of the title compounds may be initiated by the cleavage of both C-NO2 and N-N2 bonds.

The geometries, heats of formation and electronic structures of 15 azido-derivatives of 1,2,3-TNB (1,2,4-TNB (1,2) and 1,3,5-TNB using quantum chemical AMI method at HF ​​level. The effect of azido substitution on the structures and properties of TNBs has been discussed and the relative stability of the title compounds has been established. The processes of the decomposition of the title compounds by breaking C-NO2 , C-N3 and CN-N2 bonds are investigated at UHF-AM1 level. It shows that the decomposition of the title compounds may be initiated by the cleavage of both C-NO2 and N-N2 bonds.