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Comparative quantum-chemical analysis of the electronic structure and mössbauer parameters of the active site models for deoxymyoglobin andα- andβ-subunits of tetrameric deoxyhemoglobin

Authors
Journal
Biochemical and Biophysical Research Communications
0006-291X
Publisher
Elsevier
Publication Date
Volume
155
Issue
3
Identifiers
DOI: 10.1016/s0006-291x(88)81275-0
Disciplines
  • Chemistry

Abstract

The results of iterative extended Huckel calculations of the electronic structure of the penta-coordinated Fe(II)-porphyn-imidazole complexes as models for deoxymyoglobin and α- and β-subunits of tetrameric deoxyhemoglobin are presented. Temperature dependences of the Fe-57 nuclei quadrupole splitting and isomer shift for deoxymyoglobin and α- and β-subunits of tetrameric deoxyhemoglobin models were calculated taking into account the spin-orbit coupling between ground and low-lying Fe(II) high spin terms. The results show that the electronic structure and Mössbauer parameters are sensitive to the stereochemical differences of the active sites in deoxymyoglobin and α- and β-subunits of tetrameric deoxyhemoglobin.

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