Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions
Authors:
- 1 December 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 44 (26) , 9640-9642
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-iPr3C6H2)2C6H3] substituents at the triamidoamine ligand.Keywords
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