ArticleMolecules (Basel, Switzerland)2024
Synergistic Charge Transfer Effect in Ferrous Heme-CO Bonding within Cytochrome P450.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450.Molecules (Basel, Switzerland) · 2025Article
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2 authors.
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Abstract
We conducted ab initio valence bond (VB) calculations employing the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) methods to investigate the nature of the coordination bonding between ferrous heme and carbon monoxide (CO) within cytochrome P450. These calculations revealed the significant influence exerted by both proximal and equatorial ligands on the π-backdonation effect from the heme to the CO. Moreover, our VB calculations unveiled a phenomenon of synergistic charge transfer (sCT). In the case of ferrous heme-CO bonding, the significant stabilization in this sCT arises from cooperative resonance between the VB structures associated with σ donation and π backdonation. Unlike many other ligands, CO possesses the unique ability to establish two mutually perpendicular π-backdonation orbital interaction pairs, leading to an intensified stabilization attributed to σ-π resonance. Furthermore, while of a smaller energy magnitude, sCT due to one π-π pair is also present, contributing to the differential stabilization of ferrous heme-CO bonding.
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