Theoretical studies on the vibrational spectra, detonation properties, and stabilities for adamantyl nitrates

摘要

16 Adamantyl niirates (ANs) have been theoretically stucited to sea'reh for noVel potential high- miergY density compounds (HEDC). The assigned Infrared spectra of the ANs were obtained by the DFT-B3LYP Method with 6.-31G** and 6-31G* basis Sets. The frequencies- of symmetric.stretching vibration of nitrate group for ANs have a hypsochromic shift with the numbers of,nitrate group. Similarly, the frequencies of Asymmetric stretching vibration have a same trend. The detonation velocity, pressure, and heat were estimated by the Kamlet-Jacobs formula. The stabilities of ANs were studied by the bond dissociation energy (BDE) and the energy level difference calculation. The number of the nitrate group is in 'direct,proportion to the detonation properties. Conversely, it is in inverse proportion to the stability. Consequently, we should balance the stability With energy and density when a new molecule is designed.