Theoretical study of near-edge X-ray absorption fine structure spectra of metal phthalocyanines at C and N K-edges

The Journal of Physical Chemistry. a
R De FrancescoG Fronzoni

Abstract

The inner shell excitation of CuPc, NiPc, and H(2)Pc phthalocyanines at both C and N K-edges has been investigated theoretically by density functional theory calculations. The selected molecules allow one to study the effect on the spectra of the presence and the nature of the atom in the central cavity of the macrocycle. The individual characteristics of the spectra can be rationalized in terms of the position of the unequivalent C and N atomic sites, showing that sensible changes are present in the spectral features deriving from the N atoms directly bound to the atom at the center of the Pc macrocycle. The minor variations present in the spectral C 1s profiles of the phthalocyanines reflect the little perturbation experienced by the peripheral atomic sites.

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Citations

Jun 29, 2013·Physical Chemistry Chemical Physics : PCCP·Marco Vittorio NardiMaurizio Casarin
Mar 25, 2014·The Journal of Chemical Physics·Phillip S JohnsonPeter L Cook
Dec 6, 2014·Physical Chemistry Chemical Physics : PCCP·Marco Vittorio NardiMaurizio Casarin
Jul 15, 2016·Physical Chemistry Chemical Physics : PCCP·Giulia MangioneMaurizio Casarin
Dec 21, 2019·Physical Chemistry Chemical Physics : PCCP·Vincent V DuongAlexander L Ayzner
Feb 10, 2019·The Journal of Chemical Physics·Giulia AvvisatiMaria Grazia Betti
Jun 14, 2014·Physical Chemistry Chemical Physics : PCCP·Guido FratesiLuca Floreano
Sep 29, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Michael Kothe, Gregor Witte
Apr 14, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Dhrubojyoti RoyManabendra Mukherjee
Feb 20, 2020·The Journal of Physical Chemistry Letters·Adam D SmithHans Jakob Wörner

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