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.

and methyl methacrylate are not. Further experiments will show if these substrates will react under more forcing conditions or with more effective H-transfer reagents. Phenalene, known to be an especially reactive H donor, was used successfully .C2 '1This uncdtalyzed H-transfer reaction with its unequivocal, undisturbed reaction sequence is a good subject for further investigation of additional mechanistic details of the bimolecular radical formation by hydrogen transfer. The structure-reactivity relationships may then be better understood.

personliche Mitteilung) haben verzerrt quadratisch-pyramidaie Strukturen. Wir glauben jedoch, daO [Ta(CH,),] der erste funffach koordinierte, quadratisch-pyramidale do-Metallkomplex mil einer reinen 0-Bindung zum apicalen Liganden in der Gasphase ist. [17] Die SCF-MO-Berechnungen wurden rnit dem MOLECULE-SWEDEN-Programmpaket durchgefuhrt: MOLECULE ist ein vektorisiertes GauB-Integralprogramm, das von J. Almlof geschrieben wurde. Bei SWEDEN handelt es sich um ein vektorisiertes SCF-Programm

No abstract

We studied multiple scattering effects in the EXAFS of CpRe(CO)3 solved in acetone. Forward scattering at the carbon atoms of the almost linear metal-carbonyl moieties plays a dominant role. The contributions of other multiple scattering paths are nearly negligible. Multiple scattering calculations were performed using a magnetic quantum number expansion without any approximation. In order to determine structural parameters a nonlinear least square fitting was carried out on the basis of such multiple scattering calculations which include the forward scattering processes in the metal-carbonyl chains. By means of EXAFS spectroscopy no differences in the structure of CpRe(CO)3 solved in acetone and the crystallized molecule can be detected.