Regioselectivity in azahydro[60]fullerene derivatives: application of general-purpose reactivity indicators

To attempt theoretical predictions of the regioselectivity pattern in molecules with multiple reactive sites, the energies of formation of all possible isomers are usually considered. This means that the computing becomes highly demanding if high theoretical levels are used. The study objective was to predict the regioselectivity in the reaction of hydrogen addition onto azahydro60]fullerene C 59H n+1 N ( n = 0-4) systems using a new reactivity indicator termed general-purpose reactivity indicator, Xi Delta N