Spin states in Biochemistry and inorganic chemistry: Influence on Structure and Reactivity

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity.

M. Swart, M. Costas (Eds.); Wiley UK, 2015 (release date: Dec. 2015)
ISBN: 978-1-118-89831-4 (Print), 978-1-118-89827-7 (Online)
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With contributions from:
Claude Daul, Matija Zlatar, Maja Gruden, Carmen Sousa, Coen de Graaf, Carole Duboc, Marcello Gennari, Rob Deeth, Wojciech Dzik, Wesley Böhmer, Bas de Bruin, Dandamudi Usharani, Binju Wang, Dina Sharon, Sason Shaik, Jana Roithová, Matthew Quesne, Abayomi Faponle, David Goldberg, Sam de Visser, Sarah Cook, David Lacy, Andy Borovik, Florian Heims, Kallol Ray, Guillem Aromí, Patrick Gamez, Olivier Roubeau, Kathrin Hopmann, Vladimir Pelmenschikov, Wen-Ge Han Du, Louis Noodleman, Alexander Petrenko, Matthias Stein, Ed Solomon, Kyle Sutherlin, Martin Srnec, Kara Bren, Miquel Costas, Marcel Swart

Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described.

Topics covered include:

This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.


  1. General Introduction to Spin States (Swart, Costas)
  2. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States (Daul, Zlatar, Gruden-Pavlovic, Swart)
  3. Ab Initio Wavefunction Approaches to Spin States (Sousa, de Graaf)
  4. Experimental Techniques for Determining Spin States (Duboc, Gennari)
  5. Molecular Discovery in Spin Crossover (Deeth)
  6. Multiple Spin State Scenarios in Organometallic Reactivity (Dzik, Böhmer, de Bruin)
  7. Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry (Usharani, Wang, Sharon, Shaik)
  8. Multiple Spin State Scenarios in Gas Phase Reactions (Roithová)
  9. Catalytic function and mechanism of heme and nonheme iron(IV)-oxo complexes in nature (Quesne, Faponle, Goldberg, de Visser)
  10. Terminal Metal-Oxo Species with Unusual Spin States (Cook, Lacy, Borovik)
  11. Multiple Spin Scenarios in Transition-Metal Complexes Involving Redox Non-Innocent Ligands (Heims, Ray)
  12. Molecular Magnetism (Aromí, Gamez, Roubeau)
  13. Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron Sulfur Clusters - A Broken Symmetry Density Functional Theory Perspective (Hopmann, Pelmenschikov, Han Du, Noodleman)
  14. Environment Effects on Spin States, Properties and Dynamics from Multi-Level QM/MM Studies (Petrenko, Stein)
  15. High-spin and low-spin states in {FeNO}7, FeIV=O, and FeIII-OOH complexes and their correlations to reactivity (Solomon, Sutherlin, Srnec)
  16. NMR Analysis of Spin Densities (Bren)
  17. Summary and Outlook (Costas, Swart)