Decomposition mechanisms and dynamics of N6: Bond orders and partial charges along classical trajectories

► We follow electronic properties during ab initio molecular dynamics simulations. ► The thermal decomposition of the interesting, speculated N6 molecule is studied. ► Fast changes in bond orders and partial charges yield information on the mechanisms. ► One isomer decomposes through a retro Diels Alder mechanism not reported previously. ► Two other isomers decompose in a concerted mechanism.