Performance of NO2‐rich multifunctionalized C60 derivatives as new high‐energy‐density nanomaterials

Abstract

AbstractIn this study, density functional theory (DFT) with the aid of B3LYP/6‐311G(d,p) calculations was used to investigate thermochemical and energetic properties for a set of NO2‐rich multifunctionalized C60 derivatives with 2‐nitrophenyl, 4‐nitrophenyl, 2,4‐dinitrophenyl, and up to six 2,4,6‐trinitrophenyl substituents for the first time. The molecular surface properties derived from electrostatic potential analysis were used to calculate enthalpies of sublimation. The gas‐phase enthalpies of formation were estimated using the isodesmic approach. The crystal densities and solid‐phase enthalpies of formation, which are the main factors for predicting detonation performance of high‐energy‐density materials, were calculated. The appropriate theoretical equations were used to predict heats of detonation, detonation velocities, and detonation pressures. It was found that the NO2‐rich multifunctionalized C60 derivatives are compounds with a large density and very high positive heat of formation. The detonation performance of molecules containing several 2,4,6‐trinitrophenyl substituents is comparable to the conventional explosives such as 1,3,5‐trinitrobenzene and 2,4,6‐trinitrotoluene. Therefore, these compounds can be introduced as new high‐energy‐density nanomaterials.