Please use this identifier to cite or link to this item: http://elar.uspu.ru/handle/uspu/5363
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.
Issue Date: 2008
Publisher: SPRINGER
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.
Keywords: X(ALPHA)-DVM CALCULATION
OXYHEMOGLOBIN
ACTIVE SITE HEME MODELS
QUADRUPOLE SPLITTING
EXTRA ELECTRONS
URI: http://elar.uspu.ru/handle/uspu/5363
DOI: 10.1007/s10751-008-9825-3
Appears in Collections:Научные публикации, проиндексированные в Scopus и Web of Science

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