XAFS Spectroscopy of Liquid and Amorphous Systems: Presentation and Verification of a Newly Developed Program Package

Abstract

A program package for XAFS data analysis, especially of liquid and amorphous samples, has been developed. For the first time a consequent error propagation is presented for all functions to be calculated in the course of the data analysis. The structural investigation of the Grignard compound CH3MgBr in diethyl ether is taken as an example for the various steps of the data analysis.

Preparation, spectral characterization, electrochemistry, EXAFS, antibacterial and catalytic activity of new ruthenium (III) complexes containing ONS donor ligands with triphenylphosphine/arsine

“…The data were analysed with a program package especially developed for the requirements of amorphous samples. 43 The program WINXAS 44 was used for normalization, AUTOBK 45 was used for the removal of background and EXCURV98 46 was used for the evaluation of EXAFS function. Curved wave theory with XALPHA phase and amplitude functions was used for the data analysis in k space and the resulting EXAFS function was weighted with k 3 .…”

Mechanistic Insights into Stereoselective Catalysis—The Effects of Counterions in a CuII–Bissulfoximine‐Catalyzed Diels–Alder Reaction

“…Then the background subtracted spectrum was convoluted with a series of increasingly broader Gauss functions and the common intersection point of the convoluted spectra was taken as energy E 0 . [40,41] To determine the smooth part of the spectrum, corrected for pre-edge absorption, a piecewise polynomial was used. It was adjusted in such a way that the low-R components of the resulting Fourier transform were minimal.…”

An EXAFS investigation of the Lewis acids zirconium tetrachloride and cyclopentadienylzirconium trichloride in tetrahydrofuran solutions

“…The 'free atom'-like background was approximated with a smoothing spline [26,27,[29][30][31] going from -20eV above the edge to the end of the usable part of the spectrum ( -800 eV). Fig.…”