AK

A.M. Krieger

7 records found

The choice of a solvent and the reaction conditions often defines the overall behavior of a homogeneous catalytic system by affecting the preferred reaction mechanism and thus the activity and selectivity of the catalytic process. Here, we explore the role of solvation in the mec ...
Homogeneously catalyzed reactions often make use of additives and promotors that affect reactivity patterns and improve catalytic performance. While the role of reaction promotors is often discussed in view of their chemical reactivity, we demonstrate that they can be involved in ...

The Impact of Computational Uncertainties on the Enantioselectivity Predictions

A Microkinetic Modeling of Ketone Transfer Hydrogenation with a Noyori-type Mn-diamine Catalyst

Selectivity control is one of the most important functions of a catalyst. In asymmetric catalysis the enantiomeric excess (e.e.) is a property of major interest, with a lot of effort dedicated to developing the most enantioselective catalyst, understanding the origin of selectivi ...
Reversible dissociation of H−X bond (M−L+H−X→M(X)-L(H); (Formula presented.)) is an important step during pre-activation, catalysis and possible deactivation of acid-base cooperative pincer based transition metal catalysts (M−L). Herein we carried out a high-throughput computatio ...

Manganese-Mediated C-C Bond Formation

Alkoxycarbonylation of Organoboranes

Alkoxycarbonylations are important and versatile reactions that result in the formation of a new C-C bond. Herein, we report on a new and halide-free alkoxycarbonylation reaction that does not require the application of an external carbon monoxide atmosphere. Instead, manganese c ...
The reaction medium and conditions are the key parameters defining the efficiency and performance of a homogeneous catalyst. In the state-of-the-art molecular descriptions of catalytic systems by density functional theory (DFT) calculations, the reaction medium is commonly reduce ...