@inbook{43b629e7d829400cbfaed060636b3b4a,
title = "Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes",
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.",
author = "Hiromasa Tanaka and Kazunari Yoshizawa",
year = "2017",
month = jan,
day = "1",
doi = "10.1007/3418_2016_7",
language = "English",
series = "Topics in Organometallic Chemistry",
publisher = "Springer Verlag",
pages = "171--196",
booktitle = "Topics in Organometallic Chemistry",
address = "Germany",
}