Thermal stability and quantum chemistry study on octahydro-2,5-bis(nitroimino)imidazo4,5-dimidazole

摘要：

　　Thermal decomposition of octahydro-2,5-bis(nitroimino)imidazo4,5-dimidazole was studied by means of thermogravimetry (TG) and differential thermal analysis (DTA) simultaneously under nitrogen atmosphere.The structure of the compound was also estimated by a B3LYP method based on the 6-31G(d,p) basis set to obtain a stable geometric configuration and the corresponding Wiberg bond order.The results indicate that the compound shows good thermal stability with exothermic decomposition peak at 335℃ on DTA,the geometric structure of the compound presents a little contorted configuration and the C(3)—N(22) bond order is weaker than the other N—N or C—N bonds.

关键词： octahydro-2,5-bis(nitroimino)imidazo4,5-dimidazole thermal decomposition TG-DTA quantum chemistry

作者: JIN Xinghui HU Bingcheng LIU Zuliang

作者单位: School of Chemical Engineering.Nanjing University of Science and Technology,Nanjing 210094,China

会议类型: 国际会议

会议名称: 2012 International Symposium on Safety Science and Technology (2012安全科学与技术国际会议)

会议地点: 南京

会议语种:英文

页码: 558-561

在线出版日期: 2012-10-23（万方平台首次上网日期，不代表论文的发表时间）