Two new energetic cocrystals of TNT/cyclohexane and picric acid/triethylamine
Two energetic cocrystals of TNT/cyclohexane and pieric acid/triethylamine have been prepared by solvent-evaporating method and their crystal structures were characterized by single X-ray diffraction.Electrostatic potential surfaces and molecular volumes of TNT-cyclohexane, picric acid-triethylamine were calculated by DFT method.The results showed that strong electrostatic attraction promoted the formation of TNT/cyclohexane cocrystal and picric aci/triethylamine cocrystal.Great changes of density and packing coefficient, the critically performance criteria of energetic materials, were observed through cocrystallization.The similarity in structures and electrostatic potential surfaces of TNT and picric acid offered some insights into the cocrystal design of these kinds of energetic materials.
Computer simulation Crystal structure Single crystal growth Organic compounds
HONG Dong LI Yan ZHU Shunguan ZHANG Lin PANG Congcong
Nanjing University of Science & Technology,China 210094
国际会议
成都
英文
12-16
2013-09-24（万方平台首次上网日期，不代表论文的发表时间）