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

Cover Wiley 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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Chapters

  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)