http://www.cnr.it/ontology/cnr/individuo/prodotto/ID170539

Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods (Articolo in rivista)

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Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods (Articolo in rivista) (literal)

Anno

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Alternative label

Bolognesi P., Mattioli G., O'Keeffe P., Feyer V., Plekan O., Ovcharenko Y., Prince K. C., Coreno M., Amore Bonapasta A., Avaldi L. (2009)
Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods
in The journal of physical chemistry. A
(literal)

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Bolognesi P., Mattioli G., O'Keeffe P., Feyer V., Plekan O., Ovcharenko Y., Prince K. C., Coreno M., Amore Bonapasta A., Avaldi L. (literal)

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Istituto di Struttura della Materia; Istituto di Metodologie Inorganiche e dei Plasmi; Sincrotrone Trieste, Area Science Park, I-34012 Basovizza (Trieste), Italy, Institute of Electron Physics, 88017 Uzhgorod, Ukraine, and CNR-INFM-TASC, Gas Phase Beamline at Elettra, Area Science Park, Trieste, Italy (literal)

Titolo

Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods (literal)

Abstract

The inner shell ionization of pyrimidine and some halogenated pyrimidines has been investigated experimentally by X-ray photoemission spectroscopy (XPS) and theoretically by density functional theory (DFT) methods. The selected targets 5-Br-pyrimidine, 2-Br-pyrimidine, 2-Cl-pyrimidine, and 5-Br-2-Cl-pyrimidine allowed the study of the effect of the functionalization of the pyrimidine ring by different halogen atoms bound to the same molecular site, or by the same halogen atom bound to different molecular sites. The theoretical investigation of the inductive and resonance effects in the C(1s) ionization confirms the soundness of the resonance model for a qualitative description of the properties of an aromatic system. Moreover, the combination of the experimental results and the theoretical analysis provides a detailed description of the effects of the halogen atom on the screening of a C(1s) hole in the aromatic pyrimidine ring. (literal)

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