Investigation of halogenated pyrimidines by X-ray photoemission spectroscopy and theoretical DFT methods

The Journal of Physical Chemistry. a
P BolognesiL Avaldi

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.

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Citations

Sep 29, 2011·The Journal of Physical Chemistry. a·Osamu TakahashiKiyoshi Ueda
May 25, 2012·The Journal of Physical Chemistry. a·Oksana PlekanAlexander B Trofimov
Apr 24, 2012·The Journal of Chemical Physics·P BolognesiV Carravetta
Jan 5, 2014·Journal of the American Society for Mass Spectrometry·Mattea Carmen CastrovilliLorenzo Avaldi
Sep 1, 2015·Physical Chemistry Chemical Physics : PCCP·P BolognesiL Avaldi
Feb 19, 2015·Physical Chemistry Chemical Physics : PCCP·Wallace D Derricotte, Francesco A Evangelista
Nov 16, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Gloria ZanottiAndrea Reale
Feb 20, 2018·Physical Chemistry Chemical Physics : PCCP·M C CastrovilliL Avaldi
Aug 17, 2018·The Journal of Chemical Physics·Yifan Jin, Rodney J Bartlett
Jul 3, 2021·International Journal of Molecular Sciences·Mónica MendesFilipe Ferreira da Silva
Jul 8, 2021·Physical Chemistry Chemical Physics : PCCP·Giuseppe MattioliPatrick Rousseau
Aug 8, 2021·Biometals : an International Journal on the Role of Metal Ions in Biology, Biochemistry, and Medicine·Mohammad AminzadehMaryam Saeidifar
May 14, 2014·The Journal of Physical Chemistry. a·Marawan AhmedKevin C Prince
Aug 31, 2011·The Journal of Physical Chemistry. a·Alberto ModelliLorenzo Avaldi

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