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Theoretical study of catalytic dinitrogen reduction under mild conditions

Markus Reiher1, Boris Le Guennic, Barbara Kirchner

  • 1Institut für Physikalische Chemie, Universität Jena, Helmholtzweg 4, D-07743 Jena, Germany. markus.reiher@uni-jena.de

Inorganic Chemistry
|December 21, 2005
PubMed
Summary

This study presents density functional theory results for Schrock's catalytic cycle, focusing on dinitrogen reduction. The quantum chemical modeling accurately represents bulky substituents without simplification, offering insights into complex catalytic mechanisms.

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