A kinetically persistent isomer found for pentazole: a global potential energy surface survey

Abstract

Among the N₅R family, pentazoles (A1) with a 103-year-old research history remain the only class of kinetically persistent isomers. Aided by the first global isomeric survey and substitution study of N₅H at the composite CBS-QB3 level, we predicted a new N₅R isomer (C1) with kinetic stability close to pentazoles.