Spin-Forbidden Reactions in Transition Metal Chemistry

Harvey, Jeremy N.

doi:10.1201/9781482290073-18

Computational Organometallic Chemistry 2001

DOI: 10.1201/9781482290073-18

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Spin-Forbidden Reactions in Transition Metal Chemistry

Jeremy N. Harvey¹

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2004

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Spin-forbidden CO ligand recombination in myoglobin

2004

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The reaction of small ligands within the distal pocket of haem proteins such as myoglobin, to form ligated, low-spin iron complexes is an archetypal spin-forbidden process in bioinorganic chemistry, because the initial, "deoxy" iron complex has a high-spin ground state. Density functional theory (DFT), transition-state theory (TST), and hybrid DFT/molecular mechanics (QM/MM) calculations are reported on the carbon monoxide reaction. Using DFT data for a model compound, TST rate calculations at room temperature are carried out which give fair agreement with experiment, and suggest a highly non-adiabatic nature to the reaction. QM/MM calculations on the whole protein are reported, which are in qualitative agreement with the gas-phase model results, but suggest that protein matrix effects on the reaction rate may be important.

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Spin-forbidden CO ligand recombination in myoglobin

2004

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Spin-Forbidden Reactions in Transition Metal Chemistry

Cited by 1 publication

References 69 publications

Spin-forbidden CO ligand recombination in myoglobin

Spin-forbidden CO ligand recombination in myoglobin

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