Evidence for actinide metal to ligand π backbonding. Density functional investigations of the electronic structure of [{(NH2)3(NH3)U}2(µ2-η2:η2-N2)]

Abstract

The electronic structure of [{(NH₂)₃(NH₃)U}₂(µ²-η²:η²-N₂)], a model for the first dinitrogen compound of an actinide, is investigated computationally using quasi-relativistic non-local density functional theory; the only significant U–N₂–U interaction is found to be U→N₂ π backbonding.