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EnglishThe 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 1s(C)→π* and 1s(N)→π* 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.
| Titolo: | XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study |
| Autori: | |
| Data di pubblicazione: | 2015 |
| Rivista: | |
| 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 1s(C)→π* and 1s(N)→π* 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. |
| Handle: | http://hdl.handle.net/11368/2830076 |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1039/c4cp03958k |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |
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| paper-finale-PCCP.pdf | Articolo in rivista | Documento in Versione Editoriale | Digital Rights Management non definito | Administrator Richiedi una copia |
