Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure
Abbreviated Journal Title
Deoxy hemoglobin; Hartree-Fock-Roothan procedure; Mossbauer data; HIGH MAGNETIC-FIELD; GAUSSIAN BASIS SETS; SYNTHETIC ANALOGS; DEOXYHEMOGLOBIN; DEOXYMYOGLOBIN; MOSSBAUER; ORIENTATION; GRADIENT; IRON; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear
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 (57m)Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mossbauer spectroscopy measurements. The (57m)Fe 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 Mossbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the (57m)Fe nucleus, is suggested to allow quantitative comparison with our results in the future.
"Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure" (2008). Faculty Bibliography 2000s. 584.