Using X-ray scattering and transient absorption to probe global and local structural dynamics

Program Description
Mechanistic pathways of inorganic catalysts are determined not only by the reactive electronic structure but also the precise arrangement of the atoms within the catalyst. Furthermore, without knowing precisely how nuclear structure and electronic structure affect each other, computational methods may not be able to portray the behavior of inorganic complexes. Ir2(dimen)42+ which has two thermally accessible ground state minima is such a system. A combination of transient absorption and time-resolved X-ray diffuse scattering (XDS) is used to map the potential energy surfaces of ground and excited states and to resolve a detailed molecular solvent response for the excited state.