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Issue 42, 2014
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The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

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Abstract

Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations–configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.

Graphical abstract: The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

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Publication details

The article was received on 17 Jul 2014, accepted on 19 Sep 2014 and first published on 22 Sep 2014


Article type: Paper
DOI: 10.1039/C4CP03153A
Citation: Phys. Chem. Chem. Phys., 2014,16, 23379-23385
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    The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

    T. Brandenburg, M. Agåker, K. Atak, M. Pflüger, C. Schwanke, T. Petit, K. M. Lange, J.-E. Rubensson and E. F. Aziz, Phys. Chem. Chem. Phys., 2014, 16, 23379
    DOI: 10.1039/C4CP03153A

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