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.