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Issue 28, 2015
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Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons

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Abstract

Perfluorocarbons are a family of molecules consisting mainly of carbon and fluorine atoms. They have interesting chemical properties and have diverse applications in biomedicine, physical chemistry and polymer science. In this work, carbon K-edge absorption and emission spectra of liquid decalin are presented and compared to perfluorodecalin. A comprehensive picture of the electronic structure of decalin is provided based on soft X-ray absorption and emission spectroscopies. Experimental data are compared to theoretical time-dependent density functional theory for the hydrocarbon, the perfluorocarbon and the stepwise fluorinated derivatives. We observed a molecular orbital change from unoccupied to occupied orbitals for perfluorodecalin, which was induced through the fluorination process.

Graphical abstract: Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons

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Article information


Submitted
03 Mar 2015
Accepted
17 Jun 2015
First published
18 Jun 2015

Phys. Chem. Chem. Phys., 2015,17, 18337-18343
Article type
Paper
Author version available

Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons

T. Brandenburg, T. Petit, A. Neubauer, K. Atak, M. Nagasaka, R. Golnak, N. Kosugi and E. F. Aziz, Phys. Chem. Chem. Phys., 2015, 17, 18337
DOI: 10.1039/C5CP01254F

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