Determination of the complete set of iron normal modes in the heme model compound FeIII(OEP)Cl from nuclear resonance vibrational spectroscopy (NRVS) data.
The vibrational spectrum of {sup 57}Fe in chloro iron octaethylporphyrin, Fe(OEP)Cl, has been calculated by normal-mode analysis refined to absorption data from nuclear resonance vibrational spectroscopy. This technique directly measures the amplitudes and frequencies for all modes that have significant iron participation, providing rigorous constraints to the best-fit values for the force constants. The calculated normal modes reveal the importance of Fe displacements perpendicular to the heme plane for both the lowest frequency modes and the ligand modes. The actual normal modes of Fe(OEP)Cl are not well described by single modes of the core porphyrin; instead they are hybrids of multiple core modes and ethyl and chlorine displacements.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Purdue Univ.; Northeastern Univ.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 15004482
- Journal Information:
- Phys. Rev. E ; 67(18): 180406, Vol. 107, Issue 40; Related Information: 2003; ISSN 1520-6106
- Country of Publication:
- United States
- Language:
- ENGLISH
Similar Records
Resonance Raman detection of iron-ligand vibrations in cyano(pyridine)(octaethylporphinato)iron(III): Effects of pyridine basicity on the Fe-CN bond strength
Comprehensive Fe-ligand vibration identification in {FeNO}6 Hemes