AI Article Synopsis
- The study investigates heme models of iron(II) with varying ligand counts and spin states using advanced quantum chemistry methods.
- It examines how the iron-ligand bond characteristics vary based on the spin state of the iron atom and the number of ligands attached.
- The findings reveal that semi-coordination with imidazole allows reversible oxygen binding, with triplet states being energetically favorable for adding additional ligands, while minimal energy barriers enable electron state interconversion in six-coordinated complexes.
Article Abstract
In this work heme models with four [Fe(II)(P)], five [Fe(II)(P)Im], [Fe(II)(P)O] and six ligands [Fe(II)(P)(Im)O], where P=porphyrin, with different spin states (m=5, 3 and 1) of the iron atom were investigated using relativistic-corrected quantum chemistry methods (PW6B95-D3-DKH/jorge-TZP-DKH). Dependence of the iron-ligand bond properties on (i) spin state and (ii) number of ligands were analyzed using natural bond orbital analysis, electron density topology, electrostatic potential and electron localization function. It is shown that reversible binding of O is possible in case of formation of semicoordination bond between Fe(II) and imidazole. Binding of the fifth and sixth ligand from the energetic and orbital points of view is more favorable for the triplet Fe(II) state. At the same time for the six-coordinated complex [Fe(II)(P)(Im)O] interconversion of Fe(II) electrons of valent 3d orbital from quintet to triplet and vice versa is possible under thermal fluctuations (energy barriers less than 2 kcal/mol).
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| http://dx.doi.org/10.1002/cplu.202400550 | DOI Listing |
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