Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons.
Phys Chem Chem Phys
; 17(28): 18337-43, 2015 Jul 28.
Article
em En
| MEDLINE
| ID: mdl-26105104
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.
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Base de dados:
MEDLINE
Assunto principal:
Fluorocarbonos
Idioma:
En
Ano de publicação:
2015
Tipo de documento:
Article