| Popis: |
Molecular orbital and crystal field calculations suggest that for iron phthalocyanine the 3A2gground state corresponds to the electronic configuration e2g b22g a21g, while for cobalt phthalocyanine the ground state is 2A1g-e4gb22ga11g. The MO results imply a differential covalency within the set of orbitals dxy, dxz, dyz and dz2 and it is necessary to invoke this concept in the crystal field calculations in order to reproduce the ground state of iron phthalocyanine and the low energy electronic transitions of both molecules. The calculations indicate that, contrary to a recent suggestion, the medium intensity bands in the near infra-red region of both these complexes are due to d → d electronic transitions. The bands are assigned 2 A1g → 2Eg and 2B2g for cobalt phthalocyanine and 3 A2g → either both 3 Eg and 3B2g for iron phthalocyanine. |
