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Small Molecule Activation by Main-Group Compounds

Periodic Reporting for period 3 - SMAC-MC (Small Molecule Activation by Main-Group Compounds)

Reporting period: 2021-07-01 to 2022-12-31

Many basic chemical processes require the cleavage, or activation, of strong covalent bonds in ubiquitous and inexpensive small molecules such hydrogen, nitrogen, ammonia, water and carbon dioxide. In nature, small molecule activation is done with the help of enzymes and a great deal of research efforts has been directed to achieve the same with manmade catalysts. An illustrative example is the Haber-Bosch process, which, like its biological counterpart nitrogen fixation, produces ammonia from N2 with the help of a catalyst. This process is important for our society as the vast majority of the ammonia produced is consumed by the fertilizer industry, without which the world would face an imminent food crisis.

Our research project focusses on the interesting possibility to perform small molecule activation with main-group compounds that, in contrast to many transition metal catalysts, consist entirely of cheap earth-abundant elements. The overall objective of the project is to find new ways to achieve small molecule activation using main-group compounds that typically do not display such reactivity. Of key interest are main-group diradicaloids, compounds with metal-metal bonds and metalloid clusters, frustrated Lewis pairs as well as electron precise boron compounds. The planned initiatives are primarily of fundamental scientific importance but also of potential practical value as many main-group systems, such as frustrated Lewis pairs, are currently being examined as novel catalysts.
Our research has resulted in the synthesis and/or characterization of several novel main-group compounds that can be potentially use in small molecule activation. These include, for example, monomeric alanediyls and their diradical dimers, dialumines, as well as compounds with metal-metal bonds between metals having different oxidation states. Investigations on the reactivities of these compounds with small molecules and the mechanisms involved are currently underway. We have also recently reported a coordination complex of nirous oxide that gives significant new insight to the metal-binding abilities of this small molecule with significant environmental importance (greenhouse gas) as well as guidelines for the synthesis of systems with even stronger metal-ligand bonds.
The research project involves innovative fundamental studies focussed on the electronic structures and reactivity of different types of novel main-group compounds capable of performing small molecule activation. The project combines experimental research with computational and theoretical analyses, leading to important insight not only into the electronic structures of the investigated compounds but also into the reactions which they undergo. The project aims to advance main-group chemistry in several frontiers and lead to improved understanding of how main-group compounds can activate small molecules. Furthermore, the project will reveal, and has already revealed, significant new information on the interaction with small molecules with metal centres.
Image from research press release about metal complexes of N2O

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