ZHANG Wenjing①;XUE Chuang①;WANG Guixiang①;GAO Pin②
Glyceryl nitrates are one type of compounds with wide applications in military, medicine, etc. In this study, 6 glyceryl nitrates including NG, DGTN, DGPN, DGHN, TriGPN, and TetraGHN were investigated at the B3LYP/6-31G* level of density functional theory. The infrared spectra were obtained and assigned. The frequencies scaled by a factor of 0.96 were then used to calculate the thermodynamic properties based on the principle of statistic thermodynamics. The thermodynamic properties are correlated with the number of —ONO2 and —CH2—O—CH2—CH(ONO2)— groups in a linear manner, obviously showing a good group additivity character.