Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing pincer ligand towards catalytic formation of ammonia

Hiromasa Tanaka, Kazuya Arashiba, Shogo Kuriyama, Akira Sasada, Kazunari Nakajima, Kazunari Yoshizawa () and Yoshiaki Nishibayashi ()
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Hiromasa Tanaka: Institute for Materials Chemistry and Engineering and International Research Center for Molecular Systems, Kyushu University, Nishi-ku
Kazuya Arashiba: Institute of Engineering Innovation, School of Engineering, The University of Tokyo, Yayoi, Bunkyo-ku
Shogo Kuriyama: Institute of Engineering Innovation, School of Engineering, The University of Tokyo, Yayoi, Bunkyo-ku
Akira Sasada: Institute for Materials Chemistry and Engineering and International Research Center for Molecular Systems, Kyushu University, Nishi-ku
Kazunari Nakajima: Institute of Engineering Innovation, School of Engineering, The University of Tokyo, Yayoi, Bunkyo-ku
Kazunari Yoshizawa: Institute for Materials Chemistry and Engineering and International Research Center for Molecular Systems, Kyushu University, Nishi-ku
Yoshiaki Nishibayashi: Institute of Engineering Innovation, School of Engineering, The University of Tokyo, Yayoi, Bunkyo-ku

Nature Communications, 2014, vol. 5, issue 1, 1-11

Abstract: Abstract It is vital to design effective nitrogen fixation systems that operate under mild conditions, and to this end we recently reported an example of the catalytic formation of ammonia using a dinitrogen-bridged dimolybdenum complex bearing a pincer ligand, where up to twenty three equivalents of ammonia were produced based on the catalyst. Here we study the origin of the catalytic behaviour of the dinitrogen-bridged dimolybdenum complex bearing the pincer ligand with density functional theory calculations, based on stoichiometric and catalytic formation of ammonia from molecular dinitrogen under ambient conditions. Comparison of di- and mono-molybdenum systems shows that the dinitrogen-bridged dimolybdenum core structure plays a critical role in the protonation of the coordinated molecular dinitrogen in the catalytic cycle.

Date: 2014
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DOI: 10.1038/ncomms4737

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