DFT study of dihydrogen addition to molybdenum π-heteroaromatic complexes: a prerequisite step for the catalytic hydrodenitrogenation process

Author:

Fetisov Evgenii O.12345,Gloriozov Igor P.1234,Kissounko Denis A.6789,Nechaev Mikhail S.123410,Kahlal Samia11121314,Saillard Jean-Yves11121314,Oprunenko Yuri F.1234

Affiliation:

1. Department of Chemistry

2. M.V. Lomonosov Moscow State University

3. 119899 Moscow

4. Russia

5. Department of Chemistry and Chemical Theory Center

6. Department of Science

7. Arapahoe Community College

8. Littleton

9. USA

10. A.V. Topchiev Institute of Petrochemical Synthesis

11. Institut des Sciences Chimiques de Rennes

12. UMR 6226 CNRS-Universite de Rennes 1

13. 35042 Rennes cedex

14. France

Abstract

The mechanism proceeds via consecutive steps of oxidative H2 addition, hydrogen metal-to-ligand transfer, accompanied by a change of metal–ligand hapticity.

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

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