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Computational Versus Experimental Spectroscopy for Transition Metals

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Transition Metals in Coordination Environments

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 29))

Abstract

Knowledge of the electronic structure of transition-metal complexes is increasingly being obtained through joint efforts by theory and experiments. Here, we describe a variety of examples where spectroscopy is being used to determine, e.g., the oxidation state, spin state, or coordination environment around redox-active metal ions such as iron , manganese , or nickel . Both enzymatic and biomimetic systems are included, from the literature and from our own laboratories. It is shown that the combined efforts of wet and dry laboratories lead to a more profound understanding, and allows for systematic exploration of coordinate chemistry around the central metal atom.

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Acknowledgements

The COST association action CM1305 ECOSTBio (STSM grant 34080), the European Research Council (ERC 279549, WRB), the labex arcane (ANR-11-LABX-003), MINECO (CTQ2014-59212-P, CTQ2015-70851-ERC, CTQ2017-87392-P, MS), GenCat (2014SGR1202, MS), FEDER (UNGI10-4E-801, MS), and the Serbian Ministry of Science (Grant No. 172035) are acknowledged for financial support.

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Authors and Affiliations

  1. Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000, Belgrade, Serbia

    Maja Gruden

  2. Faculty of Science and Engineering, Stratingh Institute for Chemistry, Nijenborgh 4, 9747AG, Groningen, The Netherlands

    Wesley R. Browne

  3. ICREA, Pg. Lluís Companys 23, 08010, Barcelona, Spain

    Marcel Swart

  4. IQCC, Universitat de Girona, Campus Montilivi, 17003, Girona, Spain

    Marcel Swart

  5. Departement de Chimie Moleculaire, University Grenoble Alpes, CNRS, DCM, Grenoble, France

    Carole Duboc

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  1. Maja Gruden
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  2. Wesley R. Browne
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  4. Carole Duboc
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Correspondence to Marcel Swart .

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Editors and Affiliations

  1. Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland

    Ewa Broclawik

  2. Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland

    Tomasz Borowski

  3. Faculty of Chemistry, Jagiellonian University, Kraków, Poland

    Mariusz Radoń

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Gruden, M., Browne, W.R., Swart, M., Duboc, C. (2019). Computational Versus Experimental Spectroscopy for Transition Metals. In: Broclawik, E., Borowski, T., Radoń, M. (eds) Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics, vol 29. Springer, Cham. https://doi.org/10.1007/978-3-030-11714-6_6

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