6 research outputs found
Theoretical Study of Near Edge X-Ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C And N K-Edges
The inner shell excitation of CuPc, NiPc, and
H2Pc 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