Packing structures and periodic band calculations on DPO (2,5-dipicryl-1,3,4-oxadiazole)

摘要：

Molecular mechanics (MM) method with Compass and Dreiding force fields is used to predict molecular packing for DPO among the 7 most possible space groups (P21/C, P-1, P212121, P21, Pbca, C2/C, and Pna21), respectively. Then, periodic band calculations are performed on the predicted crystals using the DFT-GGA-RPBE method. Obtained density of state (DOS) shows that C-O, C-NO2 and N-N bonds are possibly the trigger bond during thermolysis. Band gap (△Eg) equals 1.33 eV, which shows DPO with higher sensitivity. Periodic calculation results are consistent well with that drawn from bond dissociation energy calculations on gas molecule.

作者: Gui-xiang Wang Chun-hong Shi Xue-dong Gong Wei-hua Zhu He-ming Xiao

作者单位: Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Sc Shaanxi Applied Physics and Chemistry Research Institute, Xian 710061, China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 365-370

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）