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Computational Approach to Nitrogen Fixation on Molybdenum–Dinitrogen Complexes

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Nitrogen Fixation

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 60))

Abstract

The transformation of N2 into NH3 (nitrogen fixation) on transition metal complexes generally involves complicated elementary reaction steps and a number of possible reaction intermediates because at least six pairs of proton and electron (or six hydrogen atoms) must take part in this process. Mechanistic details of nitrogen fixation will be disclosed by close liaison between theory and experiment. In this chapter, recent advances in the mechanistic understanding of the catalytic transformation of N2 to NH3 on mono- and dinuclear Mo–N2 complexes are overviewed from a theoretical perspective. In particular, catalytic mechanisms of nitrogen fixation by dinitrogen-bridged dimolybdenum complexes bearing pincer ligands are discussed in detail based on density-functional-theory calculations corroborated by experimental findings.

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Authors and Affiliations

  1. Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Nishi-ku, Fukuoka, 819-0395, Japan

    Hiromasa Tanaka & Kazunari Yoshizawa

Authors
  1. Hiromasa Tanaka
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  2. Kazunari Yoshizawa
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Corresponding authors

Correspondence to Hiromasa Tanaka or Kazunari Yoshizawa .

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Editors and Affiliations

  1. The University of Tokyo, Department of Systems Innovation, School of Engineering, Hongo, Tokyo, Japan

    Yoshiaki Nishibayashi

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Tanaka, H., Yoshizawa, K. (2017). Computational Approach to Nitrogen Fixation on Molybdenum–Dinitrogen Complexes. In: Nishibayashi, Y. (eds) Nitrogen Fixation. Topics in Organometallic Chemistry, vol 60. Springer, Cham. https://doi.org/10.1007/3418_2016_7

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