Role of spin state on the geometry and nuclear quadrupole resonance parameters in hemin complex
2008 (English)In: Biophysical Chemistry, ISSN 0301-4622, Vol. 134, no 3, 200-206 p.Article in journal (Refereed) Published
Theoretical calculations of structural parameters, 57Fe, 14N and 17 O 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 (eta Q) 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 17 O sites and the spin state of hemin complex is also detected.
Place, publisher, year, edition, pages
2008. Vol. 134, no 3, 200-206 p.
Hemin, Density functional theory, Electric field gradient tensor, Nuclear quadrupole coupling constant, Asymmetry parameter
Biochemistry and Molecular Biology
IdentifiersURN: urn:nbn:se:uu:diva-16706DOI: 10.1016/j.bpc.2008.02.011ISI: 000255676900008PubMedID: 18353527OAI: oai:DiVA.org:uu-16706DiVA: diva2:44477