Theroy studies on the structure and properties of Zn(DAT)2Cl2

摘要：

　　The molecular structure of Zn(DAT)2Cl2 was first designed based on ligand 1,5-diaminotetrazole studied by our team recently and the existing structure of molecular Cu(DAT)2Cl2.The most stable molecular geometries was obtained using B3LYP/6-311G (d,p) method.Calculations have been carried out on molecular electrostatic potentials,HOMO and LUMO,heat of formation etc of Zn(DAT)2Cl2.Coating density obtained by calculating coating volume of electron cloud can be used as a predictive value (2.117 g/cm3) for the crystal density of Zn(DAT)2Cl2.Compared with recommended parameters of Cu(DAT)2Cl2,Zn(DAT)2Cl2 is recommended as a high energy density material candidate for experimental synthesis.

关键词： high energy density materials Zn(DAT)2Cl2 properties

作者: Shu, Yuanjie Li, Huarong

作者单位: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 589-598

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）