An ab initio mo study on the structure dependence of Mösssbauer spectra in iron porphyrin complexes

✍ Scribed by Minoru Saito; Hiroshi Kashiwagi

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 518 KB
• Volume: 155
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)87473-1

✦ Synopsis

For bis-pyridine(porphinato)iron ( FeP(py)z), the Mbssbauer spectral parameters, the quadrupole splitting (QS) and isomer shift (IS), were calculated for various Fe-N,, (N,,: pyridine nitrogen) bond distances by using ab initio LCAO SCF MO wavefunctions. At the equilibrium Fe-N,, bond distances, QS and IS were in agreement with the experimental values for ferric and ferrous low-spin states. It was found that QS and IS are increasing functions ofthe Fe-N,, distance for the main configurations of the ground states. From these results, the pressure dependence of the Mtjssbauer parameters for molecular crystals is qualitatively explained.