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| Titel: |
Study on models of O2 binding to heme using density functional theory |
| Auteur: |
Minaev B. F. Minaeva V. A. Obushko E. N. Hovorun D. M. |
| Verschenen in: |
Biopolymers and cell |
| Paginering: | Jaargang 25 (2009) nr. 4 pagina's 298-306 |
| Jaar: |
2009 |
| Inhoud: |
Aim. To study a mechanism of molecular oxygen binding to heme three models of geometry structure of the complex are considered: the axis of O2 molecule is situated perpendicularly to the porphin macrocycle, parallel, and angularly. Methods. The Fe(II) porphin complexes with dioxygen are calculated by the quantum-chemical method of density functional theory with the UB3LYP/6-311G approximation. Results. The optimized geometry and electron structures as well as the absorption IR spectra of the complexes in the high-spin (septet) state are described. Conclusions. It is shown that the main mechanism of spin-orbit coupling during the O2 binding to heme is connected with peculiarity of the O2 molecule electronic structure. |
| Uitgever: |
Institute of molecular biology and genetics, National Academy of Sciences of Ukraine (provided by DOAJ) |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 6 van 8 gevonden artikelen
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