Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory

Research output: Contribution to journalResearch articleContributedpeer-review



Amines are a ubiquitous class of compounds found in a variety of functional organic building blocks. Within the past years, hydrogen autotransfer catalysis has evolved as a new concept for the synthesis of amines. A through understanding of the mechanism of these reactions is necessary to design optimal catalysts. We investigate secondary amine formation catalyzed by a NNNN(P)Ru-complex and provide understanding on the three reaction steps involved. We find that the ligand has to open one coordination site in order to allow the formation of a metal hydride intermediate. In a second step, a condensation reaction, which could also happen uncatalyzed in solution, is significantly enhanced by the presence of the ruthenium complex. The back-transfer of the hydride to the substrate in a third step regenerates the catalyst.


Original languageEnglish
Pages (from-to)1383-1388
Number of pages6
Issue number5
Publication statusPublished - 5 Mar 2021

External IDs

ORCID /0000-0001-8423-6173/work/142250829



  • auto-transfer catalysis beta-hydride elimination, density functional theory, hydrogen borrowing, ruthenium catalysis