1,3-Di（2-p-tolylvinyl）-2,4,6-trinitrobenzene： X-ray Crystallo- graphic Analysis, Thermal Decomposition and DFT Calculations  

作　　者：王丽琼 刘艳红 张建国 张同来 杨利 乔小晶 胡晓春 郭金玉 

机构地区：[1]State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China [2]Technical Institute of Physics and Chemistry, Chinese Academy of Science, Beijing 100080, China

出　　处：《Chinese Journal of Chemistry》2007年第7期1044-1050,共7页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （No. 20471008）.

摘　　要：In this paper, the synthesis, crystal culturing and single-crystal X-ray crystallography of 1,3-di（2-p-tolylvingl）-2,4,6-trinitrobenzene （DTTB） were reported. FT-IR, ^1H NMR and mass spectroscopy techniques were employed to characterize this compound. The results show that this single crystal belongs to triclinic system with space group P-1. Density functional theory （DFT） B3LYP was employed to optimize structure and calculate frequencies of the title compound. The calculated geometrical parameters were close to the corresponding experiment ones. The thermal decomposition of DTTB was investigated by DSC and TG-DTG methods at the heating rate of 10 ℃/min. It was observed that the initial decomposing temperature of DTTB was higher than that of TNTM, although its melting point was lower than that of TNTM, indicating that DTTB has higher heat resistant ability.In this paper, the synthesis, crystal culturing and single-crystal X-ray crystallography of 1,3-di（2-p-tolylvingl）-2,4,6-trinitrobenzene （DTTB） were reported. FT-IR, ^1H NMR and mass spectroscopy techniques were employed to characterize this compound. The results show that this single crystal belongs to triclinic system with space group P-1. Density functional theory （DFT） B3LYP was employed to optimize structure and calculate frequencies of the title compound. The calculated geometrical parameters were close to the corresponding experiment ones. The thermal decomposition of DTTB was investigated by DSC and TG-DTG methods at the heating rate of 10 ℃/min. It was observed that the initial decomposing temperature of DTTB was higher than that of TNTM, although its melting point was lower than that of TNTM, indicating that DTTB has higher heat resistant ability.

关 键 词：1 3-di（2-p-tolylvingl）-2 4 6-trinitrobenzene （DTTB） crystal structure therma l decomposition density functional theory 

分 类 号：O76[理学—晶体学]