Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes

Hiromasa Tanaka, Kazunari Yoshizawa

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationTopics in Organometallic Chemistry
PublisherSpringer Verlag
Pages171-196
Number of pages26
DOIs
Publication statusPublished - Jan 1 2017

Publication series

NameTopics in Organometallic Chemistry
Volume60
ISSN (Print)1436-6002

Fingerprint

Nitrogen fixation
Bearings (structural)
Reaction intermediates
Coordination Complexes
Metal complexes
Transition metals
Density functional theory
Protons
Hydrogen
Ligands
Atoms
Electrons
Experiments

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

Tanaka, H., & Yoshizawa, K. (2017). Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes. In Topics in Organometallic Chemistry (pp. 171-196). (Topics in Organometallic Chemistry; Vol. 60). Springer Verlag. https://doi.org/10.1007/3418_2016_7

Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes. / Tanaka, Hiromasa; Yoshizawa, Kazunari.

Topics in Organometallic Chemistry. Springer Verlag, 2017. p. 171-196 (Topics in Organometallic Chemistry; Vol. 60).

Research output: Chapter in Book/Report/Conference proceedingChapter

Tanaka, H & Yoshizawa, K 2017, Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes. in Topics in Organometallic Chemistry. Topics in Organometallic Chemistry, vol. 60, Springer Verlag, pp. 171-196. https://doi.org/10.1007/3418_2016_7
Tanaka H, Yoshizawa K. Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes. In Topics in Organometallic Chemistry. Springer Verlag. 2017. p. 171-196. (Topics in Organometallic Chemistry). https://doi.org/10.1007/3418_2016_7
Tanaka, Hiromasa ; Yoshizawa, Kazunari. / Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes. Topics in Organometallic Chemistry. Springer Verlag, 2017. pp. 171-196 (Topics in Organometallic Chemistry).
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