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

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Abstract

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.

Graphical abstract: An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracils

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Publication details

The article was received on 02 Jan 2018, accepted on 31 Jan 2018 and first published on 31 Jan 2018


Article type: Paper
DOI: 10.1039/C8CP00026C
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracils

    M. C. Castrovilli, P. Bolognesi, E. Bodo, G. Mattioli, A. Cartoni and L. Avaldi, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP00026C

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