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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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Article information


Submitted
17 Jul 2014
Accepted
19 Sep 2014
First published
22 Sep 2014

Phys. Chem. Chem. Phys., 2014,16, 23379-23385
Article type
Paper

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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