Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory

The Journal of Chemical Physics
P BolognesiV Carravetta

Abstract

The inner shell excitation of pyrimidine and some halogenated pyrimidines near the C and N K-edges has been investigated experimentally by near edge x-ray absorption fine structure spectroscopy and theoretically by density functional theory calculations. The selected targets, 5-Br-pyrimidine, 2-Br-pyrimidine, 2-Cl-pyrimidine, and 5-Br-2-Cl-pyrimidine, allow the effects of the functionalization of the pyrimidine ring to be studied either as a function of different halogen atoms bound to the same molecular site or as a function of the same halogen atom bound to different molecular sites. The results show that the individual characteristics of the different spectra of the substituted pyrimidines can be rationalized in terms of variations in electronic and geometrical structures of the molecule depending on the localization and the electronegativity of the substituent.

References

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Dec 3, 2008·The Journal of Chemical Physics·L StorchiL Avaldi

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Citations

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
Aug 20, 2014·The Journal of Chemical Physics·T MitevaL S Cederbaum
Sep 1, 2015·Physical Chemistry Chemical Physics : PCCP·P BolognesiL Avaldi
Mar 11, 2015·Physical Chemistry Chemical Physics : PCCP·Luca SchioVincenzo Carravetta
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
Feb 24, 2020·The Journal of Chemical Physics·Gilbert Grell, Sergey I Bokarev
Jul 3, 2021·International Journal of Molecular Sciences·Mónica MendesFilipe Ferreira da Silva
Oct 16, 2012·The Journal of Physical Chemistry. a·O González-MagañaT Schlathölter
May 3, 2012·The Journal of Physical Chemistry Letters·Aleksandar R MilosavljevićAlexandre Giuliani
Aug 31, 2011·The Journal of Physical Chemistry. a·Alberto ModelliLorenzo Avaldi
Sep 24, 2021·ACS Applied Materials & Interfaces·Yongzhen ChenMats Fahlman

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Methods Mentioned

BETA
x-ray photoelectron

Software Mentioned

DEMON
GAMESS

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