title: Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons.
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.
authors.affiliation: Institute of Methods for Material Development, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Straße 15, 12489 Berlin, Germany. emad.aziz@helmholtz-berlin.de.
authors.forename: Tim
authors.initials: T
authors.lastname: Brandenburg
authors.forename: Tristan
authors.initials: T
authors.lastname: Petit
authors.forename: Antje
authors.initials: A
authors.lastname: Neubauer
authors.forename: Kaan
authors.initials: K
authors.lastname: Atak
authors.forename: Masanari
authors.initials: M
authors.lastname: Nagasaka
authors.forename: Ronny
authors.initials: R
authors.lastname: Golnak
authors.forename: Nobuhiro
authors.initials: N
authors.lastname: Kosugi
authors.forename: Emad F
authors.initials: EF
authors.lastname: Aziz
mesh_terms: D005461:Fluorine / Q000737:chemistry; D005466:Fluorocarbons / Q000737:chemistry*; D054879:Halogenation; D008958:Models, Molecular; D011789:Quantum Theory; D056928:X-Ray Absorption Spectroscopy
chemical_list: D005466:Fluorocarbons; D005461:Fluorine; C008805:perfluorodecalin