Swart, Marcel

Spinning around in transition-metal chemistry

Contact info:
Prof. Marcel Swart
Tel. (+34) 689 961 777


Selected publications

M. Bhadra, T. Albert, A. Franke, V. Josef, I. Ivanovi?-Burmazovi?, M. Swart, P. Moënne-Loccoz, K. Karlin
Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono and Dinitrosyl Species en route to a Cupric Hyponitrite Intermediate
J. Am. Chem. Soc. , 2023, 145, 2230-2242 (OpenData: http://www.dx.doi.org/10.19061/iochem-bd-4-35)
DOI: 10.1021/jacs.2c09874

Alexander Brinkmeier, KristianE. Dalle, Lorenzo D’Amore, RolandA. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer
Modulation of a µ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
J. Am. Chem. Soc., 2021, 143, 17751-17760
DOI: 10.1021/jacs.1c08645

Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
Sc3+-promoted O–O bond cleavage of a (?-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(µ-O)2 core
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081

K. Rajabimoghadam, Y. Darwish, U. Bashir, D. Pitman, S. Eichelberger, M. Siegler, M. Swart and I. Garcia-Bosch
Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups
J. Am. Chem. Soc. 2018, 140, 16625-16634
DOI: 10.1021/jacs.8b08748

M. Swart and M. Gruden
Spinning around in transition-metal chemistry
Acc. Chem. Res. 2016, 49, 2690-2697
DOI: 10.1021/acs.accounts.6b00271

+ Publications

Dr. Marcel Swart

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 is Founding Member (2018) and Vice-President of the QBIC Society, and of the RSEQ-GEQC specialized group on computational chemistry. 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). Since 2020 he is Editor of Inorganica Chimica Acta, since 2021 Member of Editorial College of SciPost Chemistry, and recently was appointed as Gateway Advisor for Inorganic Chemistry and Collection Advisor Computational Chemistry at Open Research Europe. 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.

Research overview

He works in the field of theoretical (bio)inorganic and supramolecular chemistry, and works on transition-metal complexes, metalloproteins, enzymes, and DNA. The effect of (transition) metal ions on reactivity, selectivity and chemical bonding is one of the main topics in these studies. The development of computational tools for these studies is an important ingredient, to which he has contributed largely both with his own software (QUILD, DRF90) as in contributions in general purpose software (ADF/AMS, CFOUR, NWCHEM).

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



Principal Investigator

Marcel Swart

ICREA Research Professor

Staff and Postdocs

Joan Miró

Emeritus - Collaborator

Miquel Duran

Full Professor

Mursaleem Ansari


- M. Swart

Ramon Carbó-Dorca Carré

Honorary IQCC director - Collaborator

PhD and MACMoM students

Athul Santha

PhD Student (IF-UdG)

- M. Swart

Faiza Ahsan

PhD Student (FI)

- M. Swart

Rosa Mollfulleda

PhD Student (FPI)

- M. Swart

Pep Arbusà

TFG student

- M. Swart


MCIU Proyectos I+D

Project: Correlating functionality
Researcher: Dr. Marcel Swart
Reference: PID2020-114548GB-I00
Funding: 121.000 €
Period: 01/09/2021 – 31/08/2024

Juan de la Cierva

Project: Juan de la Cierva
Researcher: Dr. Mursaleem Ansari (M. Swart)
Reference: JDC2022-049287-I
Funding: 67.400 €
Period: 2024-2025

Other projects

Company: Software for Chemistry & Materials (SCM)
Researcher: Dr. Marcel Swart
Funding: Full site-license ( ca. 11.000 €/year)
Period: 01/09/2021 – 31/08/2024


Christine McKenzieSouthern Denmark University (Denmark), collaboration with Marcel Swart.
Alicia CasitasUniversity of Marburg (Germany), collaboration with Marcel Swart.
Aidan McDonaldTrinity College Dublin (Ireland), collaboration with Marcel Swart.
Maja GrudenUniv. Belgrade (Servia), collaboration with Marcel Swart.
Isaac Garcia-BoschCarnegie Mellon University (United States), collaboration with Marcel Swart.

Mursaleem Ansari, new Juan de la Cierva postdoc fellow at IQCC

Dr. Mursaleem Ansari has recently become a new member of the Institute of

A new twist to an old story: Distinct oxidative activities of the two isomers of a nonheme Fe(IV)-oxo complex with the teramethylcyclam ligand

Joint experimental/computational studies in chemistry provide new complementary insights which are unattainable by

PhD defense Frederico Martins

Next Monday will be the defense of the doctoral thesis of Frederico Martins,