The synthesis of the polynitroaromatic compound pentanitrobenzene was re-examined by modern spectroscopic, structural and physicochemical methods. Originally prepared in 1979, this material could exhibit interesting properties as an oxygen-rich energetic building block. The energies of formation were calculated with the GAUSSIAN program package and the detonation parameters were pre-* Prof. Dr. T. M. Klapötke 126 dicted using the EXPLO5 computer code. The performance data were determined and compared to the common oxidizer ammonium perchlorate. The crystal structure of pentanitrobenzene was determined by Xray crystallography, and those of 2,3,4,6-tetranitroaniline and styphnic acid (trinitroresorcinol) were re-determined. in 1979; [7] characterization was achieved by 1 H NMR, mass spectrum and elemental analysis. A little later in 1990, the 13 C and 14 N NMR spectroscopic data followed without assignments. [8] Since then, no further reports with new information regarding pentanitrobenzene appeared. In this contribution we would like to re-investigate and study the properties of pentanitrobenzene.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.