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Redox Activation of Small Molecules at Biological Metal Centers

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Book cover Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

Part of the book series: Structure and Bonding ((STRUCTURE,volume 150))

Abstract

Some recent applications of density functional theory (DFT) are described and specifically the review addresses the activation of small molecules such as water, molecular oxygen and its reduced congeners, nitrogen oxides and oxyanions, sulfide, sulfur oxides and oxyanions, carbon dioxide, organic compounds, halogens, molecular hydrogen, and protons. A range of predictions on geometry, electronic structure, and spectroscopic properties are made and binding energies and activation energies are critically reviewed.

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Abbreviations

CANH:

Carbonic anhydrase

CPOI:

Chloroperoxidase

DFT:

Density functional theory

Fe-SOD:

Iron-containing SOD

MM:

Molecular mechanics

MPO:

Myeloperoxidase

Ni-SOD:

Nickel-containing SOD

NOR:

Nitric oxide reductase

P450NOR:

P450-like nitric oxide reductase

P450:

Cytochrome P450

QM:

Quantum mechanics

SOD:

Superoxide dismutase

SOR:

Superoxide reductase

TD-DFT:

Time-dependent DFT

TSR:

Two-state reactivity

VPO:

Vanadium-containing peroxidase

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Acknowledgment

Funding from the Romanian Ministry for Education and Research project PCCE 140/2008 is gratefully acknowledged.

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Authors and Affiliations

  1. Department of Chemistry, Babes-Bolyai University, Romania, Arany Janos str 11, RO-400028, Cluj-Napoca, Romania

    Radu Silaghi-Dumitrescu

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  1. Radu Silaghi-Dumitrescu
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Correspondence to Radu Silaghi-Dumitrescu .

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Editors and Affiliations

  1. , Structural and Computational Physical-Ch, West University of Timisoara, Str. Pestalozzi, No. 16, Timis¸oara, 300115, Romania

    Mihai V. Putz

  2. , Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, United Kingdom

    D. Michael P. Mingos

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Silaghi-Dumitrescu, R. (2013). Redox Activation of Small Molecules at Biological Metal Centers. In: Putz, M., Mingos, D. (eds) Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Structure and Bonding, vol 150. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-32750-6_3

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