A multiple scattering EXAFS study of organometallic compounds: W(CO)6 and (1,3,5-trimethylbenzene)W(CO)3 Original Research Article

Multiple scattering effects in EXAFS of two organometallic compounds, W(CO)6 and (1,3,5-trimethylbenzene)W(CO)3, at the tungsten LIII edge are analyzed. The multiple scattering contributions are calculated by using a magnetic quantum number expansion, which is efficient and exact. For both molecules forward scattering effects in the almost linear metal—carbonyl chains play a dominant role. In the case of W(CO)6 the octahedral symmetry gives rise to additional higher-order multiple scattering effects. Structural parameters are determined by nonlinear least square refinement. The hence determined tungsten—carbon and tungsten—oxygen distances in W(CO)6 are 2.05 Å and 3.19 Å, respectively. The method gives interatomic distances with an accuracy of ∼ 0.02 Å.