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Role of spin state on the geometry and nuclear quadrupole resonance parameters in hemin complex

Behzadi, H ; Sharif University of Technology | 2008

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  1. Type of Document: Article
  2. DOI: 10.1016/j.bpc.2008.02.011
  3. Publisher: 2008
  4. Abstract:
  5. Theoretical calculations of structural parameters, 57Fe, 14N and 17O electric field gradient (EFG) tensors for full size-hemin group have been carried out using density functional theory. These calculations are intended to shed light on the difference between the geometry parameters, nuclear quadrupole coupling constants (QCC), and asymmetry parameters (ηQ) found in three spin states of hemin; doublet, quartet and sextet. The optimization results reveal a significant change for propionic groups and porphyrin plane in different spin states. It is found that all principal components of EFG tensor at the iron site are sensitive to electronic and geometry structures. A relationship between the EFG tensor at the 14N and 17O sites and the spin state of hemin complex is also detected. © 2008 Elsevier B.V. All rights reserved
  6. Keywords:
  7. Iron 57 ; Nitrogen ; Nitrogen 14 ; Oxygen 17 ; Porphyrin ; Propionic acid ; Unclassified drug ; Calculation ; Density functional theory ; Electric field ; Priority journal ; Quantum chemistry ; Electrons ; Hemin ; Magnetic Resonance Spectroscopy ; Models, Molecular ; Molecular Structure
  8. Source: Biophysical Chemistry ; Volume 134, Issue 3 , 2008 , Pages 200-206 ; 03014622 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/pii/S0301462208000306