Spin‐inversion mechanisms in O<sub>2</sub> binding to a model heme complex revisited by density function theory calculations
書誌事項
- タイトル別名
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- Spin-inversion mechanisms in O-2 binding to a model heme complex revisited by density function theory calculations
抄録
Spin-inversion mechanisms in O-2 binding to a model heme complex, consisting of Fe(II)-porphyrin and imidazole, were investigated using density-functional theory calculations. First, we applied the recently proposed mixed-spin Hamiltonian method to locate spin-inversion structures between different total spin multiplicities. Nine spin-inversion structures were successfully optimized for the singlet-triplet, singlet-quintet, triplet-quintet, and quintet-septet spin-inversion processes. We found that the singlet-triplet spin-inversion points are located around the potential energy surface region at short Fe-O distances, whereas the singlet-quintet and quintet-septet spin-inversion points are located at longer Fe-O distances. This suggests that both narrow and broad crossing models play roles in O-2 binding to the Fe-porphyrin complex. To further understand spin-inversion mechanisms, we performed on-the-fly Born-Oppenheimer molecular dynamics calculations. The reaction coordinates, which are correlated to the spin-inversion dynamics between different spin multiplicities, are also discussed.
収録刊行物
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- Journal of Computational Chemistry
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Journal of Computational Chemistry 41 (11), 1130-1138, 2020-04-30
John Wiley & Sons
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詳細情報 詳細情報について
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- CRID
- 1050006585503587456
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- NII論文ID
- 120007034051
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- ISSN
- 1096987X
- 01928651
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- HANDLE
- 2115/81206
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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