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- W2945124461 abstract "Abstract The spin state transition from low spin to high spin upon substrate addition is one of the key steps in cytochrome P450 catalysis. External perturbations such as pH and hydrogen bonding can also trigger the spin state transition of hemes through deprotonated histidine (e.g. Cytochrome c ). In this work, we report the isolated 2-methylimidazole Cobalt(II) [Co(TPP)(2-MeHIm)] and [Co(TTP)(2-MeHIm)], and the corresponding 2-methylimidazolate derivatives where the N−H proton of axial 2-MeHIm is removed. Interestingly, various spectroscopies including EPR and XAFS determine a high-spin state ( S = 3/2) for the imidazolate derivatives, in contrast to the low-spin state ( S = 1/2) of all known imidazole analogs. DFT assisted stereoelectronic investigations are applied to understand the metal-ligand interactions, which suggest that the dramatically displaced metal center allowing a promotion e g (d π ) → b 1g ( $$d_{x^2 - y^2}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow> <mml:mi>d</mml:mi> </mml:mrow> <mml:mrow> <mml:msup> <mml:mrow> <mml:mi>x</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msup> <mml:mo>-</mml:mo> <mml:msup> <mml:mrow> <mml:mi>y</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msup> </mml:mrow> </mml:msub> </mml:math> ) is crucial for the occurrence of the spin state transition." @default.
- W2945124461 created "2019-05-29" @default.
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- W2945124461 date "2019-05-24" @default.
- W2945124461 modified "2023-10-12" @default.
- W2945124461 title "Proton mediated spin state transition of cobalt heme analogs" @default.
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- W2945124461 doi "https://doi.org/10.1038/s41467-019-10357-z" @default.
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