Swart, Marcel

Marcel Swart obtained his PhD degree in Groningen (NL) under the guidance of Profs Berendsen, Canters and Snijders. After postdoctoral stays in Amsterdam (Profs Lammertsma, Bickelhaupt), he was appointed ICREA Junior researcher in 2006 and in 2009 ICREA Professor of Theoretical Chemistry at the IQCC Institute and Dept. Chemistry of Univ. Girona (UdG), only 7 years after his PhD. He was elected Fellow of the Young Academy of Europe in 2014, Fellow of the Royal Society of Chemistry in 2015, and Member of Academia Europaea in 2019. He was Chair of a COST Action (ECOSTBio, 2014-2018), Editor of a Wiley-book on “Spin states in Biochemistry and Inorganic Chemistry” (2015), main organizer for the Girona Seminars 2016/2018, Chair of the Young Academy of Europe (2017-2018), and Director of the IQCC institute (2015-2023).

He is Founding Member (2018) and Vice-President of the QBIC Society (2018-2023) and the computational chemistry division of the Spanish Chemical Society (RSEQ-GEQC; 2018-2025). He is Editor of Inorganica Chimica Acta (2020-now), Member of Editorial College of SciPost Chemistry (2021-now), and Gateway Advisor for Inorganic Chemistry and Collection Advisor Computational Chemistry at Open Research Europe (2022-now). He is member of the Steering Committee of the Barcelona Knowledge Hub of Academia Europaea (2023-now) and member of the SAPEA Working Group on ‘Early and mid-career researchers’ (2023-now).

His research on the development of theoretical chemistry tools was awarded the Young Scientist Excellence Award 2005, the 2012 MGMS Silver Jubilee Prize, and a special award by the Serbian Chemical Society in honour of their 120 anniversary for his continuous support for advancing chemical sciences in Serbia, as first and only foreigner.

Spin states of transition-metal complexes

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules and in inorganic chemistry catalysis. Molecules with different numbers of unpaired electrons, hence with different spin states, have distinct geometric structures, energetic properties and reactivity. Elucidating the role and effect of different spin states on the properties of a system is presently one of the most challenging endeavors both from an experimental and theoretical point-of-view. This is in particular true for reaction mechanisms where the spin-state and/or oxidation state of a metal can change during the reaction. It has been described extensively in the recent Wiley book on “Spin states in Biochemistry and inorganic chemistry: Influence on Structure and Reactivity” (Eds: M. Swart, M. Costas).

Transition-metal reactivity studies

The reaction mechanism of chemical processes with transition-metals can (and often does) involve a switching from one spin-state to another during the reaction. This allows to overcome the low activity of molecules like dioxygen (in its triplet state), and facilitates reactions that would otherwise be spin-forbidden. Moreover, given the wide range of mechanistic possibilities available with the presence of transition-metals, often a multitude of reaction mechanisms has to be considered. In collaboration with experimental groups we are carrying out computational chemistry experiments to characterize intermediates and transition structures, to determine the most favorable reaction path.

Lewis acids: stabilization of vulnerable species and reactivity enhancement

In 2010 a ground-breaking experimental study by Fukuzumi and Nam was published in Nature Chemistry where they showed that adding Sc(OTf)3 to a FeIV-oxo complex (with the TMC ligand) has unprecedented consequences: (i) the axial ligand of iron is removed; (ii) scandium picks up a fourth triflate and an additional fifth axial ligand; (iii) the methyl groups of the TMC-ligand flip upwards (from anti towards oxo, to syn); and (iv) this interaction facilitates a two-electron reduction by ferrocene, instead of the one-electron reduction without the Lewis acid. This has opened a whole new research area where reactive species can be stabilized, or reactivity can be drastically improved. The effect of the Lewis acids on the stability, reactivity and spectroscopic properties is poorly understood, and is being studied here in collaboration with experimental groups.

Development of computational research tools

In order to be able to carry out the spinning around in transition-metal chemistry, new research tools have been developed such as the QUILD program with improved optimization and transition-search routines, and new density functionals (S12g, SSB-D) that work well for both spin states and weak interactions. The advantage of these tools is that they can be applied straightforwardly also to other systems such as DNA, SN2-reactions, NMR chemical shifts and the like

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  Marcel Swart

  ICREA Professor

  

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  Miquel Duran

  Full Professor

  

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  Zanira Mushtaq

  PhD Student (FI)

  Supervisor
  - M. Swart, A. Lledó
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  Rupal Sharma

  PhD Student (IF-UdG)

  Supervisor
  - M. Swart
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  Athul Santha

  PhD Student (IF-UdG)

  Supervisor
  - M. Swart
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  Maria Rosa Mollfulleda

  PhD Student (FPI)

  Supervisor
  - M. Swart
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  Jonnely Rissell Luizaga

  PhD Student

  Supervisor
  - S. Osuna, M. Swart
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  Fiza Fariha

  PhD Student (FPI)

  Supervisor
  - M. Swart, A. Lledó
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  Faiza Ahsan

  PhD Student (FI)

  Supervisor
  - M. Swart

Collaboration with Marcel Swart

• Matthias Bickelhaupt – Vrije Universiteit Amsterdam (Netherlands)
• Wesley Browne – University of Groningen (Netherlands)
• Alicia Casitas – University of Marburg (Germany)
• Leroy Cronin – University of Glasgow (United Kingdom)
• Célia Fonseca – Leiden University (Netherlands)
• Isaac Garcia-Bosch – Carnegie Mellon University (United States)
• Nicole Grobert – Oxford (United Kingdom)
• Maja Gruden – Univ. Belgrade (Serbia)
• Ken Houk – UCLA (United States)
• Ken Karlin – Johns Hopkins University (United States)
• Aidan McDonald – Trinity College Dublin (Ireland)
• Christine McKenzie – Southern Denmark University (Denmark)
• Franc Meyer – University of Göttingen (Germany)
• Larry Que – Universty of Minnesota (United States)
• Lawrence Que Jr. – University of Minnesota (United States)
• Adoración Quiroga – Universidad Autónoma de Madrid (Spain)
• Kallol Ray – Humboldt University of Berlin (Germany)
• Moniek Tromp – University of Groningen (Netherlands)