Kmt. Oliveira et M. Trsic, Comparative theoretical study of the electronic structures and electronic spectra of Fe2+-, Fe+3-porphyrin and free base porphyrin, J MOL ST-TH, 539, 2001, pp. 107-117
The Intermediate Neglect of Differential Overlap quantum chemical procedure
, with configuration interaction, as implemented in the ZINDO program, was
employed for a theoretical calculation of Fe2+-porphyrin, Fe3+-porphyrin an
d free base porphyrin. The ground states for the first two species were fou
nd to be, at the HF level, a triplet and a quadruplet, respectively. The ge
ometries, electronic charge distribution and energy levels, as well as theo
retical UV/Vis spectra, for the three species are shown. The calculated wav
elengths were good agreement with the experimental values of the electronic
spectra of Fe2+-porphyrin, Fe3+-porphyrin and free base porphyrin. (C) 200
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