Experimental Electron Density Determination

The electron density of a molecule is the key for understanding its chemical interactions. On one hand, the electron density can be calculated directly from the wave function. On the other hand, the electron density - in contrast to the wave function - can be observed experimentally. Of special interest to us are transition metal catalysts, coordination polymers and organic molecules with special photonic properties. The optical properties of these so-called push-pull chromophores significantly depend on the physical state of the molecule, i.e. whether the compound is in solution or in a (crystalline) solid form. Since the crystalline state usually forms the basis for applications, crystallographic methods are especially useful for these investigations.