Molybdenum(0) dinitrogen complexes with polydentate phosphine ligands for synthetic nitrogen fixation: Geometric and electronic structure contributions to reactivity

► We synthesized new Mo(0) bis(dinitrogen) complexes with linear tetradentate phosphine ligands. ► We synthesized new Mo(0) monodinitrogen complexes with tripodal phosphine ligands. ► All Mo(0) dinitrogen complexes were spectroscopically characterized the reactivity of all Mo(0) dinitrogen complexes towards acids was investigated. ► A nitrogen fixing cycle based on Mo(0) dinitrogen complexes with pentaphosphine ligation was theoretically evaluated by DFT.