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Computational investigation of functionalized carbenes on dinitrogen activation.
J Comput Chem
March 2023
Department of Chemistry, University of Tennessee, Knoxville, Tennessee, USA.
Activation of the dinitrogen triple bond is a crucial step in the overall fixation of atmospheric nitrogen into usable forms for industrial and biological applications. Current synthetic catalysts incorporate metal ions to facilitate the activation and cleavage of dinitrogen. The high price of metal-based catalysts and the challenge of catalyst recovery during industrial catalytic processes has led to increasing interest in metal-free catalysts.
View Article and Find Full Text PDFAmmonia production at the FeMo cofactor of nitrogenase: results from density functional theory.
J Am Chem Soc
March 2007
Contribution from the Institute for Theoretical Physics, Clausthal University of Technology, D-38678 Clausthal-Zellerfeld, Germany.
Biological nitrogen fixation has been investigated beginning with the monoprotonated dinitrogen bound to the FeMo cofactor of nitrogenase up to the formation of the two ammonia molecules. The energy differences of the relevant intermediates, the reaction barriers, and potentially relevant side branches are presented. During the catalytic conversion, nitrogen bridges two Fe atoms of the central cage, replacing a sulfur bridge present before dinitrogen binds to the cofactor.
View Article and Find Full Text PDFDinitrogen-bond cleavage in a niobium complex supported by a tridentate aryloxide ligand.
Angew Chem Int Ed Engl
August 2002
Coordination Chemistry Laboratories, Institute for Molecular Science and CREST Japan Science and Technology Corporation, Myodaiji, Okazaki, 444-8585, Japan.
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