ISSN:
1432-2234
Keywords:
Myoglobin, deoxygenated, quadrupole splitting
;
Hemoglobin, deoxygenated, quadrupole splitting
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract For three stereo-structural models of deoxymyoglobin (Mb) and deoxyhemoglobin (Hb) we derive electronic configurations and their mutual spin-orbit coupling. From the temperature dependent molecular electric field gradient (EFG) tensor we calculate temperature dependent quadrupole splittings, ΔE q(T), asymmetry parameters, η(T), and orientations of the EFG component V zz(T) with respect to the heme group. Comparing theoretical and experimental data we find a molecular electronic structure, which then is used to compute temperature dependent magnetic susceptibilities, χ(T). Theoretical and experimental χ(T) data are in reasonable agreement. From the consistency of our model calculations with experimental results we conclude that iron in Mb and Hb probably is pentacoordinated and considerably out of the heme plane by 0.4–0.8 Å.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549562
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