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.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Tanaka H,Arashiba K,Kuriyama S,Sasada A,Nakajima K,Yoshizawa K,Nishibayashi Ydoi
10.1038/ncomms4737subject
Has Abstractpub_date
2014-04-28 00:00:00pages
3737issn
2041-1723pii
ncomms4737journal_volume
5pub_type
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