Multiple-scattering approach to Sn L 3-edge X-ray absorption near-edge structure (XANES) analyses for organic tin compounds

Abstract

We apply multiple-scattering calculations to the analyses of Sn L 3-edge X-ray absorption near-edge structure (XANES) spectra for environmental organotin compounds such as SnCl 4− n Me n , SnCl 4− n Bt n , and SnCl 4− n Ph n ( n = 0–4) where Me = CH 3, Bt = C 4H 9, and Ph = C 6H 5. The XANES peak at ∼3960 eV has rich information on the local structure. Referring to the optimized structures by density functional theory (DFT) calculations, multiple-scattering calculations well explain the observed spectral changes for different “organic extents”. The present study also supports the widely-used semiempirical rule called ‘Natoli’s rule’ for these environmental compounds, which will be useful to use XANES spectra for the practical analytical tools.