Density functional study of iron(II)-porphine

✍ Scribed by B. Delley

• Book ID: 103936351
• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 747 KB
• Volume: 172
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/0921-4526(91)90430-m

✦ Synopsis

Electron densities and state energies have been calculated for iron(porphine (porphinatoiron( II)) or Fe(ll)P and for (meso-tetraphenyl-porphinato)iron (ll) or FeTPP within the local density approximation.

A ground state of 'E symmetry separated by 0.7 eV from the 'A first excited state has been found in both complexes.

High spin as well as low spin states are calculated to be higher in energy than the triplet states contrary to ah initio results but in agreement with experiment. A full geomerry optimization for the planar FeP has essentially confirmed the previously assumed geometry.

The calculated clcctric field gradient at the iron nucleus is compared with MOssbauer data. Theoretical static density maps are compared with the experimental map for FeTPP. The results strongly suggest that the true ground state of crystalline FeTPP is a mixture of low lying triple states.