We report a detailed study of the K-edge X-ray absorption spectra of four transition metal phthalocyanines (MPc, M = Fe, Co, Cu and Zn). We identify the important single and multiple scattering contributions to the spectra in the extended energy range and provide a robust treatment of thermal damping; thus, a generally applicable model for the interpretation of X-ray absorption fine structure spectra is proposed. Consistent variations of bond lengths and Debye Waller factors are found as a function of atomic number of the metal ion, indicating a variation of the metal-ligand bond strength which correlates with the spatial arrangement and occupation of molecular orbitals. We also provide an interpretation of the near edge spectral features in the framework of a full potential real space multiple scattering approach and provide a connection to the local electronic structure.

Local environment of metal ions in phthalocyanines: K-edge X-ray absorption spectra / Rossi, Giacomo; D'Acapito, F.; Amidani, L.; Boscherini, Federico; Pedio, M.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - STAMPA. - 18:34(2016), pp. 23686-23694. [10.1039/c6cp04022e]

Local environment of metal ions in phthalocyanines: K-edge X-ray absorption spectra

ROSSI, GIACOMO;BOSCHERINI, FEDERICO;
2016

Abstract

We report a detailed study of the K-edge X-ray absorption spectra of four transition metal phthalocyanines (MPc, M = Fe, Co, Cu and Zn). We identify the important single and multiple scattering contributions to the spectra in the extended energy range and provide a robust treatment of thermal damping; thus, a generally applicable model for the interpretation of X-ray absorption fine structure spectra is proposed. Consistent variations of bond lengths and Debye Waller factors are found as a function of atomic number of the metal ion, indicating a variation of the metal-ligand bond strength which correlates with the spatial arrangement and occupation of molecular orbitals. We also provide an interpretation of the near edge spectral features in the framework of a full potential real space multiple scattering approach and provide a connection to the local electronic structure.
2016
Local environment of metal ions in phthalocyanines: K-edge X-ray absorption spectra / Rossi, Giacomo; D'Acapito, F.; Amidani, L.; Boscherini, Federico; Pedio, M.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - STAMPA. - 18:34(2016), pp. 23686-23694. [10.1039/c6cp04022e]
Rossi, Giacomo; D'Acapito, F.; Amidani, L.; Boscherini, Federico; Pedio, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/562207
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