Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes

Hiromasa Tanaka, Kazunari Yoshizawa

研究成果: Chapter in Book/Report/Conference proceedingChapter

6 被引用数 (Scopus)

抄録

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.

本文言語英語
ホスト出版物のタイトルTopics in Organometallic Chemistry
出版社Springer Verlag
ページ171-196
ページ数26
DOI
出版ステータス出版済み - 1 1 2017

出版物シリーズ

名前Topics in Organometallic Chemistry
60
ISSN(印刷版)1436-6002

All Science Journal Classification (ASJC) codes

  • 触媒
  • 有機化学
  • 無機化学

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