Llobet and Muñiz in a Special Insert in Angewandte Chemie International Edition

15th December 2011 – Angewandte Chemie International Edition published a special 70 pages insert from the German Research Foundation (DFG). In this special edition you can find a collection of articles showing the results of selected international chemical research projects with German Universities and research centers.

Antoni Llobet and Kilian Muñiz contributed to this special edition with two articles:

‘Water Oxidation in the Context of the Energy Challenge: Tailored Transition-Metal Catalysts for Oxygen-Oxygen Bond Formation’ is the result of a collaboration between Antoni Llobet (ICIQ) and Franc Meyer (Georg-August-University, Gottingen). They work on the synthesis of a new family of bimetallic transition metal complexes that are able to catalyze the oxidation of water. Their findings help to understand the reaction mechanisms of this important reaction.

‘Pd-N to Pd-O Rearrangement for a Carbamate Synthesis from Carbon dioxide and Methane: A Density Functional and Ab Initio Molecular Dynamics Metadynamics Study’ deals with the results of the work developed by Kilian Muñiz (ICIQ), Barbara Kirchner (University of Leipzig) and co-workers. They have modeled the catalytic cycle for the activation of carbon dioxide and methane catalyzed by palladium. The results of these calculations show that although there are different bottlenecks in the catalytic cycle, the rearrangement of the Pd-N to Pd-O bounded complex can take place at ambient reaction conditions.

‘In this work, we comment on the investigation of a crucial step within an anticipated oxidative transformation of methane at a palladium catalyst site. It has been a very interesting experience to try to devise such an entirely new reactivity in collaboration with the theoretical group of Barbara Kirchner. Their suggestions from theory have been a valuable guiding line in catalyst improvement, and the ERA chemistry programme has been a generous support to establish this collaboration.‘ says Professor Muñiz.

If you want to read more about these articles or any of the other collaborations, check out the special insert of Angewandte Chemie International Edition Issue 37.

Pd-N to Pd-O rearrangement for a carbamate synthesis from carbon dioxide and methane: A density functional and ab initio molecular dynamics metadynamics study
P. J. di Dio, M. Brüssel, K. Muñiz, R. Shyama Ray, S. Zahn, B. Kirchner
Angew. Chem. Int. Ed. 2011, A40-A45, DOI: 10.002/anie.201105813

Water Oxidation in the Context of the Energy Challenge: Tailored Transition-Metal Catalysts for Oxygen-Oxygen Bond Formation
A. Llobet, F. Meyer
Angew. Chem. Int. Ed. 2011, A30-A33, DOI: 10.002/anie.201105813