Computational Versus Experimental
Spectroscopy for Transition Metals
Maja Gruden, Wesley R. Browne, Marcel Swart and Carole Duboc
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.
1 Introduction
The past decades have seen enormous advances in understanding how Nature uses
metals in the daily functioning of human life on earth. Processes such as respiration
to transform oxygen and sugar into carbon dioxide and water, and its corresponding
counterpart photosynthesis to transform carbon dioxide back into oxygen, would not
M. Gruden
Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
e-mail: gmaja@chem.bg.ac.rs
W. R. Browne
Faculty of Science and Engineering, Stratingh Institute for Chemistry, Nijenborgh 4, 9747AG
Groningen, The Netherlands
e-mail: w.r.browne@rug.nl
M. Swart (B)
ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain
e-mail: marcel.swart@gmail.com
IQCC, Universitat de Girona, Campus Montilivi, 17003 Girona, Spain
C. Duboc
Departement de Chimie Moleculaire, University Grenoble Alpes, CNRS, DCM, Grenoble, France
e-mail: carole.duboc@univ-grenoble-alpes.fr
© Springer Nature Switzerland AG 2019
E. Broclawik et al. (eds.), Transition Metals in Coordination Environments,
Challenges and Advances in Computational Chemistry and Physics 29,
https://doi.org/10.1007/978-3-030-11714-6_6
161
Spectroscopy for Transition Metals
Maja Gruden, Wesley R. Browne, Marcel Swart and Carole Duboc
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.
1 Introduction
The past decades have seen enormous advances in understanding how Nature uses
metals in the daily functioning of human life on earth. Processes such as respiration
to transform oxygen and sugar into carbon dioxide and water, and its corresponding
counterpart photosynthesis to transform carbon dioxide back into oxygen, would not
M. Gruden
Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
e-mail: gmaja@chem.bg.ac.rs
W. R. Browne
Faculty of Science and Engineering, Stratingh Institute for Chemistry, Nijenborgh 4, 9747AG
Groningen, The Netherlands
e-mail: w.r.browne@rug.nl
M. Swart (B)
ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain
e-mail: marcel.swart@gmail.com
IQCC, Universitat de Girona, Campus Montilivi, 17003 Girona, Spain
C. Duboc
Departement de Chimie Moleculaire, University Grenoble Alpes, CNRS, DCM, Grenoble, France
e-mail: carole.duboc@univ-grenoble-alpes.fr
© Springer Nature Switzerland AG 2019
E. Broclawik et al. (eds.), Transition Metals in Coordination Environments,
Challenges and Advances in Computational Chemistry and Physics 29,
https://doi.org/10.1007/978-3-030-11714-6_6
161