A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE -CN, -NC, -NNO2 AND -ONO2 DERIVATIVES OF HNS

作者：Wang Gui Xiang^*; Gong Xue Dong; Liu Yan; Xiao He Ming

来源：Journal of Theoretical and Computational Chemistry, 2013, 12(1): 1250095.

DOI：10.1142/S0219633612500952

• Derivatives of HNS
• density functional theory
• IR spectra
• thermodynamic properties
• detonation properties

The cyano (-CN), isocyano (-NC), nitramine (-NNO2), and nitrate (-ONO2) derivatives of HNS has been studied in this work at the B3LYP/6-31G* level of density functional theory. Their IR spectra were predicted and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic functions were evaluated. It is found that the thermodynamic functions linearly increase with the number of -CN, -NC, -NNO2, and -ONO2 groups, as well as the temperature. The contribution of various substitutents to the thermodynamic functions has the order of -ONO2 > -NNO2 > -NC > -CN. Detonation properties were evaluated using the modified Kamlet-Jacobs equations based on the calculated densities and heats of formation. Compared with the commonly used explosives (RDX and HMX), 3,3',5-trinitramine-2,2',4,4',6,6'-Hexanitrostilbene, 3,3',5,5'-tetranitramine-2,2', 4,4',6,6'-Hexanitrostilbene, 3,3',5-trinitrate-2,2',4,4',6,6'-Hexanitrostilbene, and 3,3',5,5'-tetranitrate-2,2', 4,4',6,6'-Hexanitrostilbene have better detonation performance and may be potential candidates of high energy density compounds.

• 出版日期2013-2
• 单位南京大学