The Schwarz group explores chemistry in the gas phase by combining experimental studies with theoretical methods. Topics are chosen from all areas of chemistry, ranging from small diatomics to rather large molecules, such as fullerenes, ignoring traditional bounds imposed by labels like organic, inorganic etc. This broad approach guarantees interactions and cooperations with related fields of natural sciences.
Present research focuses on organometallic chemistry with particular attention to the contemporary problem of selective bond activation in organic molecules by transition-metal species. The aim of this research is to enhance the fundamental understanding of elementary steps in transition-metal chemistry in order to assist the design of tailor-made catalysts for real applications in the condensed phase. As parameters like solvents, counterions or ligands, which greatly enhance the system complexity in solution, can be excluded in gas-phase experiments, the intrinsic properties and reactivities of organometallic fragments can be investigated, thus permitting the study of electronic features at a molecular level.
Especially in the gas phase, quantum chemical calculations represent a versatile and complementary extension of experimental methods. The mapping of potential energy surfaces by locating and characterising minima and transition states allows for the understanding of observed reaction pathways and mechanisms. Therefore, quantum chemical calculations represent a second pillar within the group next to MS experiments. In a collaboration with the group of Professor Sason Shaik, Hebrew University of Jerusalem, Israel, we recently developed the concept of Two-State-Reactivity (TSR), which describes a situation in which a thermal reaction involves a spin-crossover between two hypersurfaces along the reaction path of minimal energy requirement. The TSR concept provides new insight into the fundamentals of organometallic reactivity and implies that spin may play a subtle role in the fine-tuning of transition-metal catalysts.