An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracils

The C, N and O 1s excitation and ionization processes of 5X-uracil (X = F, Cl, Br, and I) were investigated using near edge X-ray absorption fine structure (NEXAFS) and X-ray photoemission (XPS) spectroscopies. This study aims at the fine assessment of the effects of the functionalization of uracil...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018, Vol.20 (9), p.6657-6667
Main Authors: Castrovilli, M C, Bolognesi, P, Bodo, E, Mattioli, G, Cartoni, A, Avaldi, L
Format: Article
Language:English
Subjects:
Charge density
Electronegativity
Fine structure
Ionization
Photoelectric emission
Uracil
X ray photoelectron spectroscopy
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Summary:The C, N and O 1s excitation and ionization processes of 5X-uracil (X = F, Cl, Br, and I) were investigated using near edge X-ray absorption fine structure (NEXAFS) and X-ray photoemission (XPS) spectroscopies. This study aims at the fine assessment of the effects of the functionalization of uracil molecules by halogen atoms having different electronegativity and bound to the same molecular site. Two DFT-based approaches, which rely on different paradigms, have been used to simulate the experimental spectra and to assign the corresponding features. The analysis of the screening of the core holes of the different atoms via electronic charge density plots has turned out to be a useful tool to illustrate the competition between the partially aromatic and partially conjugate properties of this class of molecules.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp00026c