Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study

A multiple scattering extended X-ray absorption fine structure (EXAFS) analysis of Ti(acac)<jats:sub>2</jats:sub>Cl<jats:sub>2</jats:sub> is presented. With such an approach the configuration of the ligands in this complex can be identified due to the different multiple scattering events in the <jats:italic>cis</jats:italic>- and <jats:italic>trans</jats:italic>-configuration. A thorough evaluation of the effects of the different multiple scattering parameters (effective scattering path, scattering order, number of scattering atoms) in combination with the input structure is presented that reveals a complicated correlation between these parameters which could lead to wrong results with respect to the determined configuration. Finally, the optimal procedure for this particular purpose is defined and described.