2021 年 79 巻 11 号 p. 1041-1049
Catalytic nitrogen fixation reactions using metal complexes have been developed both experimentally and theoretically. In particular, the catalytic activity of the system using dinitrogen-bridging dimolybdenum complexes as reaction intermediates is significant. The Mo-NN-Mo core structure in the dimolybdenum complex plays an important role in the catalytic reaction. In this account, the role of the Mo-NN-Mo structure of the dinuclear molybdenum complex is explained qualitatively in terms of the orbital interaction. A catalytic cycle including the dimolybdenum intermediates obtained from density functional theory (DFT) calculations is also presented.