The Yandulov/Schrock Cycle and the Nitrogenase Reaction: Pathways of Nitrogen Fixation Studied by Density Functional Theory

作者：Frank Neese · 发表于：Angewandte Chemie International Edition · 年份：2005 · DOI：10.1002/anie.200502667 · 被引用次数：77 · 研究领域：Ammonia Synthesis and Nitrogen Reduction、Metalloenzymes and iron-sulfur proteins、Advanced Chemical Physics Studies

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 NN 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.