Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions

Density functional theory results on key steps of Schrock's catalytic cycle are presented. The quantum chemical modeling of the dinitrogen-reducing reaction steps is conducted without simplifying the bulky HIPT [HIPT = 3,5-(2,4,6-iPr(3)C(6)H(2))(2)C(6)H(3)] substituents at the triamidoamine ligand.