1. XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study
- Author
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Roberto Verucchi, Angelo Giglia, Giovanna Fronzoni, Giulia Mangione, Luca Pasquali, Mauro Sambi, Maurizio Casarin, Marco Vittorio Nardi, Nardi, Marco Vittorio, Verucchi, Roberto, Pasquali, Luca, Giglia, Angelo, Fronzoni, Giovanna, Sambi, Mauro, Mangione, Giulia, and Casarin, Maurizio
- Subjects
Oxide ,General Physics and Astronomy ,Halide ,Electronic structure ,Photochemistry ,chemistry.chemical_compound ,tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin ,TDDFT spectra simulation ,unoccupied electronic structure ,Molecule ,Physical and Theoretical Chemistry ,Spectroscopy ,scalar relativistic zeroth order regular approximation time-dependent density functional theory ,X-ray absorption spectroscopy ,porphyrins and related derivatives ,Chemistry ,NEXAFS spectroscopy ,XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin ,porphyrins and related derivative ,Porphyrin ,ORDER REGULAR APPROXIMATION ,DENSITY-FUNCTIONAL THEORY ,PRE-EDGE XAS ,QUANTUM CONTRIBUTIONS ,ELECTRONIC-PROPERTIES ,EXCITATION-ENERGIES ,BENZENE PROBLEM ,BEAR BEAMLINE ,ABSORPTION ,PHTHALOCYANINES ,Crystallography ,near-edge X-ray absorption fine structure spectroscopy ,Density functional theory - Abstract
The unoccupied electronic structure of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin thick films deposited on SiO2/Si(100) native oxide surfaces has been thoroughly studied by combining the outcomes of near-edge X-ray absorption fine structure spectroscopy at the C, N, and F K-edges with those of scalar relativistic zeroth order regular approximation time-dependent density functional theory calculations carried out on isolated molecules. Both experimental and theoretical results concur to stress the electronic inertness of pristine porphyrin macrocycle based 1sC -> ?* and 1sN -> ?* transitions whose excitation energies are substantially unaffected upon fluorination. The obtained results complement those published by the same group about the occupied states of both molecules, thus providing the missing tile to get a thorough description of the halide decoration effects on the electronic structure of the tetrakis(phenyl)-porphyrin.
- Published
- 2015
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