title: Experimental and theoretical investigation of the electronic structure of 5-fluorouracil compounds.
abstract: We present a comparison between experimental and theoretical X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES) of 5-fluorouracil compounds, with an emphasis on the effects of the inclusion of nickel in the structure. By focusing on the 1s thresholds of carbon, nitrogen, oxygen, and fluorine it was possible to provide a complete picture of the occupied and unoccupied partial density of states of the 5-fluorouracil systems. Spectra calculated using density functional theory are compared to experimental results. Most experimental results agree well with our theoretical calculations for the XAS and XES of the compounds. All spectral features are assigned. Our results reveal that the nickel in the compound is coordinated with the nitrogen sites of the 5-fluorouracil ligands.
authors.affiliation: Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan S7N 5E2, Canada. janay.m@usask.ca
authors.forename: J B
authors.initials: JB
authors.lastname: MacNaughton
authors.forename: R G
authors.initials: RG
authors.lastname: Wilks
authors.forename: J S
authors.initials: JS
authors.lastname: Lee
authors.forename: A
authors.initials: A
authors.lastname: Moewes
mesh_terms: D000964:Antimetabolites, Antineoplastic / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D002626:Chemistry, Pharmaceutical / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods*; D004581:Electronics; D004583:Electrons; D005461:Fluorine / Q000737:chemistry; D005472:Fluorouracil / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D013052:Spectrometry, X-Ray Emission / Q000379:methods; D013053:Spectrophotometry / Q000379:methods; D014965:X-Rays
chemical_list: D000964:Antimetabolites, Antineoplastic; D005461:Fluorine; D002244:Carbon; D009584:Nitrogen; D010100:Oxygen; D005472:Fluorouracil