@article{article_896332, title={Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study}, journal={Duzce University Journal of Science and Technology}, volume={9}, pages={1227–1241}, year={2021}, DOI={10.29130/dubited.896332}, author={Hilal, Cihat and Önal, Müşerref and Mert, Mehmet Erman}, keywords={PETN, Density functional Theory, Organic Solvents}, abstract={Pentaerythritol tetranitrate (PETN, C5H8N4O12) is a relatively stable explosive nitrate ester molecule. It has been widely used in various military and public industrial productions. In this study, the solubility tendency of PETN in different organic solvents was investigated theoretically. Several physicochemical parameters of PETN such as density, detonation pressure, temperature, rate and products of detonation reaction were investigated using the B3LYP functional and basic set of polarization functions (d, p) containing 6-31G**. The obtained results have been compared with the literature values. Furthermore, the stability and reactivity of PETN in acetone, diethyl ether, ethanol, tetrahydrofuran, toluene and methylene chloride were examined. Results revealed toluene is a good solvent to increase the explosive properties of PETN.}, number={4}, publisher={Duzce University}