5,5′-二硝胺基-3,3′-联-1,2,4-三唑碳酰肼的晶体结构与理论研究  

Crystal Structure and Theoretical Studies of 5,5′-Dinitramino-3,3′-bi[1,2,4-briazolate]Carbohydrazide

作　　者：王小军 张晓鹏 徐子帅 王娜 晁慧 李周亭 尚凤琴 王霞 金韶华[2] WANG Xiaojun;ZHANG Xiaopeng;XU Zishuai;WANG Na;CHAO Hui;LI Zhouting;SHANG Fengqin;WANG Xia;JIN Shaohua(Research Institute of Gansu Ying Guang Chemical Industry Group, Baiyin 730900;College of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081)

机构地区：[1]甘肃银光化学工业集团有限公司,白银730900 [2]北京理工大学材料学院,北京100081

出　　处：《材料导报》2018年第A02期557-559,共3页Materials Reports

摘　　要：培养了5,5′-二硝胺基-3,3′-联-1,2,4-三唑碳酰肼(CBNT)的单晶,并采用X射线单晶衍射仪测定其结构。结果表明,该晶体属于单斜晶系,空间群为P2(1)/n。晶体学参数为:a=0.486 4(4)nm,b=2.534 2(20)nm,c=0.673 2(5)nm,α=90°,β=100.365(9)°,γ=90°,V=0.816 2(11)nm3,z=2,D=1.776g/cm3。采用扫描电子显微镜(SEM)研究了CBNT的晶体形貌,其为长棒状。运用密度泛函理论(DFT)B3LYP-311+G**方法研究了CBNT的前线轨道能量和分子表面静电势(ESPs)。5,5′-dinitramino-3,3′-bi[1,2,4-briazolate]carbohydrazide(CBNT)was prepared and its singal crystal structure was determined by a X-ray single crystal diffractometer.The results show that the crystal belongs to monoclinic system and the space group is P2(1)/n.The crystal parameters of the unit cell dimensions are:a=0.486 4(4)nm,b=2.534 2(20)nm,c=0.673 2(5)nm,α=90°,β=100.365(9)°,γ=90°,V=0.816 2(11)nm^3,z=2,D=1.776 g/cm^3.The crystal morphology of CBNT was studied by scanning electron microscopy(SEM),the result show the crystal morphology of CBNT as a long stick.The frontier orbital energies and molecular surface electrostatic potentials(ESPs)of CBNT were studied using density functional theory(DFT)B3LYP-311+G**basis set level.

关 键 词：含能材料 5 5′-二硝胺基-3 3′-联-1 2 4-三唑碳酰肼 晶体结构 晶体形貌 静电势 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]