title: Theoretical study of catalytic dinitrogen reduction under mild conditions.
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.
authors.affiliation: Institut für Physikalische Chemie, Universität Jena, Helmholtzweg 4, D-07743 Jena, Germany. markus.reiher@uni-jena.de
authors.forename: Markus
authors.initials: M
authors.lastname: Reiher
authors.forename: Boris
authors.initials: B
authors.lastname: Le Guennic
authors.forename: Barbara
authors.initials: B
authors.lastname: Kirchner