Extended X-ray absorption fine structure data analysis of copper (II) hydroxamic acid mixed ligand complexes

• Published in: Journal of physics. Conference series Vol. 534; no. 1; pp. 12032 - 4
• Main Authors: Parsai, N, Mishra, A, Shrivastava, B D
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.01.2014
• Subjects: Absorption spectra; Backscattering; Bonding; Computation; Computer programs; Coordination compounds; Copper; Crystallography; Data analysis; Fine structure; Fourier transforms; Ligands; Mathematical analysis; Parameters; Phase transformations; Physics; Software; Synchrotrons; Trigonometric functions; X ray absorption
• ISSN: 1742-6588; 1742-6596
• DOI: 10.1088/1742-6596/534/1/012032

The X-ray absorption spectra of copper mixed ligand complexes, having hydroxamic acid as one of the ligands, have been recorded at the K-edge of copper at BL-8 Dispersive EXAFS beamline at the 2.5 GeV INDUS-2 Synchrotron, RRCAT, Indore, India. For the analysis of EXAFS data, crystallographic data of the complex or of its analog is required, which is not available. Hence, for the analysis of EXAFS data, theoretical EXAFS data of the studied complexes have been generated using the EXAFS equation employing computer software program Mathcad. Firstly, the experimental data has been processed using the computer program Athena to obtain the normalized absorption versus energy data. From the experimental EXAFS data, the phase shift parameter (an energy independent constant 5) has been computed using Lytle, Sayers and Stern's (LSS) method. The backscattering amplitude has been taken from the available theoretical tabulations and other parameters have been taken from crystallographic data of the copper metal. Fourier transforms of both the experimental and theoretical data have been computed, and the two Fourier transforms are found to agree with each other for all the complexes. The position of the first peak in the Fourier transform gives the value of the first shell bond length, which is shorter than the actual bond length as a result of energy dependence of the phase factor (δ(k)) in the sine function of the EXAFS equation. Since, the Fourier transform method and LSS method both are uncorrected for phase and other parameters of the EXAFS equation, the present method gives phase uncorrected bond length of the first coordination shell.