Theoretical Research on Cage-like Oxadiazole-based Energetic Compounds and Its Derivatives

In this manuscript, we reported the design and prediction of two oxadiazole-based cage-like molecules and their derivatives using density function theory (DFT). The heats formation and detonation properties were calculated using Hess’s law and Kamlet-Jacobs equations with B3PW91 method. The molecular stability and geometry were analyzed using M06-2X method and molecular crystal structures were predicted based on Monte Carlo simulation, while chemical reactive sites were judged using PBE0 method based on Fukui function. The theoretical calculation result proved that the designed molecules exhibit ideal symmetric cage-like geometry and show superior physicochemical and detonation properties. Compared with traditional energetic materials, the designed molecules display more positive solid heats formation and lower sensitivity. The designed molecules could be considered as promising HEDM candidates with potential synthesis and application value.

Degradation of Losartan in Fresh Urine by Sonochemical and Photochemical Advanced Oxidation Processes

In this work, the degradation of the pharmaceutical losartan, in simulated fresh urine (which was considered because urine is the main excretion route for this compound) by sonochemistry and UVC/H2O2 individually, was studied. Initially, special attention was paid to the degrading action of the processes. Then, theoretical analyses on Fukui function indices, to determine electron-rich regions on the pharmaceutical susceptible to attacks by the hydroxyl radical, were performed. Afterward, the ability of the processes to mineralize losartan and remove the phyto-toxicity was tested. It was found that in the sonochemical treatment, hydroxyl radicals played the main degrading role. In turn, in UVC/H2O2, both the light and hydroxyl radical eliminated the target contaminant. The sonochemical system showed the lowest interference for the elimination of losartan in the fresh urine. It was established that atoms in the imidazole of the contaminant were the moieties most prone to primary transformations by radicals. This was coincident with the initial degradation products coming from the processes action. Although both processes exhibited low mineralizing ability toward losartan, the sonochemical treatment converted losartan into nonphytotoxic products. This research presents relevant results on the elimination of a representative pharmaceutical in fresh urine by two advanced oxidation processes.