Kooperative Katalyse mit Übergangsmetallen

In computational chemistry, non-additive and cooperative effects can be defined in terms of a (differential) many-body expansion of the energy or any other physical property of the molecular system of interest. One-body terms describe energies or properties of the subsystems, two-body terms describe non-additive but pairwise contributions and three-body as well as higher-order terms can be interpreted as a measure for cooperativity. In the present article, this concept is applied to the analysis of ultraviolet/visible (UV/Vis) spectra of homotrinuclear transition-metal complexes by means of a many-body expansion of the change in the spectrum induced by replacing each of the three transition-metal ions by another transition-metal ion to yield a different homotrinuclear transition-metal complex. Computed spectra for the triangulo-complexes [M3 {Si(mt(Me) )3}2] (M=Pd/Pt, mt(Me) =methimazole) and tritopic triphenylene-based N-heterocyclic carbene Rh/Ir complexes illustrate the concept, showing large and small differential three-body cooperativity, respectively.

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Kooperative Katalyse mit Übergangsmetallen

Abstract: Katalysesysteme aus zwei oder mehr Metallzentren erhöhen oft die Ausbeuten und Stereoselektivitäten einer Kupplungs‐ oder Additionsreaktion. Vor allem Kombinationen mit Palladium und Gold erzielen gute Ergebnisse.

Cited by 2 publications

References 14 publications

cooperative catalysis

cooperative catalysis

Differential Many‐Body Cooperativity in Electronic Spectra of Oligonuclear Transition‐Metal Complexes

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