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Literature DB >> 16363831

Theoretical study of catalytic dinitrogen reduction under mild conditions.

Markus Reiher¹, Boris Le Guennic, Barbara Kirchner.

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.

Entities: Chemical

Year: 2005 PMID： 16363831 DOI： 10.1021/ic0517568

Source DB: PubMed Journal: Inorg Chem ISSN： 0020-1669 Impact factor: 5.165

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Cited

9 in total

Review 1. Catalytic N₂-to-NH₃ (or -N₂H₄) Conversion by Well-Defined Molecular Coordination Complexes.

Authors: Matthew J Chalkley; Marcus W Drover; Jonas C Peters
Journal: Chem Rev Date: 2020-04-30 Impact factor: 60.622

2. Synthesis of [(DPPNCH2CH2)3N]3- molybdenum complexes (DPP = 3,5-(2,5-Diisopropylpyrrolyl)2C6H3) and studies relevant to catalytic reduction of dinitrogen.

Authors: Michael R Reithofer; Richard R Schrock; Peter Müller
Journal: J Am Chem Soc Date: 2010-06-23 Impact factor: 15.419

Theoretical study of catalytic dinitrogen reduction under mild conditions.

Review 1. Catalytic N₂-to-NH₃ (or -N₂H₄) Conversion by Well-Defined Molecular Coordination Complexes.

2. Synthesis of [(DPPNCH2CH2)3N]3- molybdenum complexes (DPP = 3,5-(2,5-Diisopropylpyrrolyl)2C6H3) and studies relevant to catalytic reduction of dinitrogen.

3. Synthesis of diamidopyrrolyl molybdenum complexes relevant to reduction of dinitrogen to ammonia.

4. Molybdenum triamidoamine systems. Reactions involving dihydrogen relevant to catalytic reduction of dinitrogen.

5. Alkylation of dinitrogen in [(HIPTNCH(2)CH(2))(3)N]Mo complexes (HIPT = 3,5-(2,4,6-i-Pr(3)C(6)H(2))(2)C(6)H(3)).

6. Catalytic N₂-to-NH₃ Conversion by Fe at Lower Driving Force: A Proposed Role for Metallocene-Mediated PCET.

Review 7. Theoretical studies of homogeneous catalysts mimicking nitrogenase.

8. Electronic structure of iron dinitrogen complex [(TPB)FeN₂]^2-/1-/0: correlation to Mössbauer parameters.

9. Nanostructured photoelectrochemical solar cell for nitrogen reduction using plasmon-enhanced black silicon.

Review 1. Catalytic N2-to-NH3 (or -N2H4) Conversion by Well-Defined Molecular Coordination Complexes.

Review 7. Theoretical studies of homogeneous catalysts mimicking nitrogenase.

Review 1. Catalytic N₂-to-NH₃ (or -N₂H₄) Conversion by Well-Defined Molecular Coordination Complexes.