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The Yandulov/Schrock Cycle and the Nitrogenase Reaction: Pathways of Nitrogen Fixation Studied by Density Functional Theory
Author(s) -
Neese Frank
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200502667
Subject(s) - nitrogenase , nitrogen fixation , density functional theory , nitrogen , quantum chemical , chemistry , ammonia , quantum , computational chemistry , materials science , molecule , organic chemistry , physics , quantum mechanics
Doubling up : Converging results from theory and experiments on model systems as well as the nitrogenase active site have recently given new clues as to how it is possible to split the NN bond under ambient conditions during the conversion of nitrogen into ammonia. Quantum chemical methods have been shown to be key to studying reaction mechanisms and unstable intermediates (see graph) which are difficult to characterize experimentally.