Theoretical investigation of the pathway for reductive cleavage of dinitrogen by a vanadium diamidoamine complex

Abstract

Density functional calculations show that [HN(CH₂CH₂NH)₂V] will bind N₂ in a sideways fashion; further reaction with another molecule of [HN(CH₂CH₂NH)₂V] leads to reductive cleavage of the N₂ moiety to form a bridged nitrido dimer, [HN(CH₂CH₂NH)₂V(μ-N)]₂; this study provides a model for the formation of [RN(CH₂CH₂NR)₂V(μ-N)]₂ (R = SiMe₃) by reduction of [RN(CH₂CH₂NR)₂V(μ-Cl)]₂ under an N₂ atmosphere.