Comprehensive Fe-ligand vibration identification in {FeNO}6 Hemes

Li, Jianfeng; Peng, Qian; Oliver, Allen G.; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Sage, J. Timothy; Scheidt, W. Robert

doi:10.1021/ja5105766

Title: Comprehensive Fe-ligand vibration identification in {FeNO}⁶ Hemes

Journal Article · Tue Dec 09 04:00:00 UTC 2014 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/ja5105766 · OSTI ID:1240885

Li, Jianfeng ^[1]; Peng, Qian ^[2]; Oliver, Allen G. ^[2]; Alp, E. Ercan ^[3]; Hu, Michael Y. ^[3]; Zhao, Jiyong ^[3]; Sage, J. Timothy ^[4]; Scheidt, W. Robert ^[2]

Univ. of Chinese Academy of Sciences, Beijing (China); Univ. of Notre Dame, Notre Dame, IN (United States)
Univ. of Notre Dame, Notre Dame, IN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Northeastern Univ., Boston, MA (United States)

Oriented single-crystal nuclear resonance vibrational spectroscopy (NRVS) has been used to obtain all iron vibrations in two {FeNO}⁶ porphyrinate complexes, five-coordinate [Fe(OEP)(NO)]ClO₄ and six-coordinate [Fe(OEP)(2-MeHIm)(NO)]ClO₄. A new crystal structure was required for measurements of [Fe(OEP)(2-MeHIm)(NO)]ClO₄, and the new structure is reported herein. Single crystals of both complexes were oriented to be either parallel or perpendicular to the porphyrin plane and/or axial imidazole ligand plane. Thus, the FeNO bending and stretching modes can now be unambiguously assigned; the pattern of shifts in frequency as a function of coordination number can also be determined. The pattern is quite distinct from those found for CO or {FeNO}⁷ heme species. This is the result of unchanging Fe–N_NO bonding interactions in the {FeNO}⁶ species, in distinct contrast to the other diatomic ligand species. DFT calculations were also used to obtain detailed predictions of vibrational modes. Predictions were consistent with the intensity and character found in the experimental spectra. The NRVS data allow the assignment and observation of the challenging to obtain Fe–Im stretch in six-coordinate heme derivatives. Furthermore, NRVS data for this and related six-coordinate hemes with the diatomic ligands CO, NO, and O₂ reveal a strong correlation between the Fe–Im stretch and Fe–N_Im bond distance that is detailed for the first time.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1240885

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 52 Vol. 136; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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