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|Title:||Chemical bonding and quadrupole splittings of (57)Fe Mossbauer spectrum in active sites of oxyhemoglobin as calculated by X(alpha)-discrete variation method|
|Authors:||Yuryeva, E. I.|
|Citation:||Yuryeva E. I. Chemical bonding and quadrupole splittings of (57)Fe Mossbauer spectrum in active sites of oxyhemoglobin as calculated by X(alpha)-discrete variation method / E. I. Yuryeva // Hyperfine interactions. — 2008. — Vol. 185, iss. 1-3. — P. 179-184.|
|Abstract:||Results of quantum-chemical X(alpha)-discrete variation method (X(alpha)-DVM) calculations of interaction parameters between iron (II) and oxygen molecule in active sites of alpha- and beta-subunits of oxyhemoglobin are presented within three models: without extra electron and in spin-unrestricted mode (model I); without extra electron and in spin-restricted mode (model II); with extra electrons in spin-unrestricted mode (model III). The electronic structure and (57)Fe quadrupole splitting Delta E(Q) for the active site of alpha- and beta-subunits (within model I) and only of the alpha-subunit (within models II and III) of oxyhemoglobin are calculated. The differences in Delta E(Q) values for these three models are discussed.|
ACTIVE SITE HEME MODELS
|Appears in Collections:||Научные публикации, проиндексированные в Scopus и Web of Science|
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