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Issue 3, 2015
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XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

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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 → π* and 1sN → 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.

Graphical abstract: XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

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Article information


Submitted
03 Sep 2014
Accepted
27 Nov 2014
First published
27 Nov 2014

Phys. Chem. Chem. Phys., 2015,17, 2001-2011
Article type
Paper
Author version available

XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

M. V. Nardi, R. Verucchi, L. Pasquali, A. Giglia, G. Fronzoni, M. Sambi, G. Mangione and M. Casarin, Phys. Chem. Chem. Phys., 2015, 17, 2001
DOI: 10.1039/C4CP03958K

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