Title

Investigation Of The Hyperfine Properties Of Deoxy Hemoglobin Based On Its Electronic Structure Obtained By Hartree-Fock-Roothan Procedure

Keywords

Deoxy hemoglobin; Hartree-Fock-Roothan procedure; Mössbauer data

Abstract

The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the 57mFe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mössbauer spectroscopy measurements. The 57mFe nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Mössbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the 57mFe nucleus, is suggested to allow quantitative comparison with our results in the future. © 2008 Springer Science+Business Media B.V.

Publication Date

1-1-2008

Publication Title

Hyperfine Interactions

Volume

181

Issue

1-3

Number of Pages

75-80

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/s10751-008-9692-y

Socpus ID

54849423443 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/54849423443

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