Spin-dependent binding of dioxygen to heme and charge-transfer mechanism of spin-orbit coupling enhancement

• Date: 2008
• Main Authors: Minaev, B.F., Minaeva, V.A.
• Format: Article
• Language: English
• Published: Інститут молекулярної біології і генетики НАН України 2008
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/7352
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Spin-dependent binding of dioxygen to heme and charge-transfer mechanism of spin-orbit coupling enhancement / B.F. Minaev, V.A. Minaeva // Ukrainica Bioorganica Acta. — 2008. — Т. 6, № 2. — С. 56-64. — Бібліогр.: 25 назв. — англ.

Spin-orbit coupling (SOC) between the starting triplet ³A''(2) state from the entrance channel of the heme-O2 binding reaction and the final singlet ¹A'(1) open-shell state, which are dominated by the Fe^3+-O2-radical-pair structures, is studied. Simulated potential energy surface cro...