The Fe-N-O bond angle in a series of {FeNO}(7) complexes has been probed by EXAFS, utilizing a new theoretical data analysis package, GNXAS. This package provides an integrated approach to the analysis of EXAFS data based on a full curved-wave, multiple-scattering theoretical treatment incorporating least squares refinement. EXAFS data were obtained on two crystallographically-characterized {FeNO}(7) inorganic complexes with varying Fe-N-O angles to examine the sensitivity of the GNXAS fit to this angle. Results are presented which indicate that it is possible to determine whether the Fe-N-O unit is bent or linear, with the GNXAS analysis being extremely sensitive when the angle is between 150 degrees and 180 degrees. This study thus provides the basis for the determination of the coordination geometry of molecules like NO and O-2 to metalloprotein active sites.
Using Gnxas, A Multiple-scattering Exafs Analysis, For Determination of the Fe-n-o Angle In (feno)(7) Complexes
DI CICCO, Andrea;
1995-01-01
Abstract
The Fe-N-O bond angle in a series of {FeNO}(7) complexes has been probed by EXAFS, utilizing a new theoretical data analysis package, GNXAS. This package provides an integrated approach to the analysis of EXAFS data based on a full curved-wave, multiple-scattering theoretical treatment incorporating least squares refinement. EXAFS data were obtained on two crystallographically-characterized {FeNO}(7) inorganic complexes with varying Fe-N-O angles to examine the sensitivity of the GNXAS fit to this angle. Results are presented which indicate that it is possible to determine whether the Fe-N-O unit is bent or linear, with the GNXAS analysis being extremely sensitive when the angle is between 150 degrees and 180 degrees. This study thus provides the basis for the determination of the coordination geometry of molecules like NO and O-2 to metalloprotein active sites.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
