Theoretical study of catalytic dinitrogen reduction under mild conditions |
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| Authors: | Reiher Markus Le Guennic Boris Kirchner Barbara |
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| Affiliation: | Institut für Physikalische Chemie, Universit?t Jena, Helmholtzweg 4, D-07743 Jena, Germany. markus.reiher@uni-jena.de |
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| Abstract: | Density functional theory results on key steps of Schrock's catalytic cycle are presented. The quantum chemical modeling of the dinitrogen-reducing reaction steps is conducted without simplifying the bulky HIPT [HIPT = 3,5-(2,4,6-iPr(3)C(6)H(2))(2)C(6)H(3)] substituents at the triamidoamine ligand. |
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