Miquel Solà

Catalysis and Aromaticity

Contact info:
Dr. Miquel Solà
Tel. (+34) 972 41 89 12


Selected publications

Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2019, 9, e1404
DOI: 10.1002/wcms.1404

Marta Izquierdo, Benedikt Platzer, Anton J. Stasyuk, Olga A. Stasyuk, Alexander A. Voityuk, Sergio Cuesta, Miquel Solà, Dirk M. Guldi, Nazario Martín
All-Fullerene Electron Donor-Acceptor Conjugates
Angew. Chem. Int. Ed., 2019, 58, 6932-6937
DOI: 10.1002/anie.201901863

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878

Marc Garcia-Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen, Miquel Solà
The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2016, 55, 2374-2377
DOI: 10.1002/anie.201509057

+ Publications

Dr. Miquel Solà

Miquel Solà (1964) obtained his PhD at the UAB in 1991 with academic honours. His doctoral research under the supervision of Profs. Juan Bertran and Agustí Lledós was awarded with the Saint Albert Prize. After several months in a consultant private company, in 1993 he moved to the University of Girona (UdG) as assistant researcher. In 1994 he did postdoctoral research in Amsterdam with Prof. Evert Jan Baerends and in 1995 in Calgary with Prof. Tom Ziegler. He was appointed assistant professor of the UdG in 1997. In 2001, he got the Distinction for the Promotion of University Research (young scientist category). Since 2003, he holds a permanent position as full professor in the UdG. He was awarded with the ICREA Academia Prize two times, in 2009 and 2014. In 2013 he got the Physical Chemistry prize awarded by the Spanish Royal Society of Chemistry. He is coauthor of about 300 scientific papers and has supervised 13 doctoral Theses. He serves in the Editorial Board of Theor. Chem. Acc. and Sci. Rep. journals. At the UdG, he has served as director of the Institute of Computational Chemistry and Catalysis (2004-07), director of the Department of Chemistry (2007-10), and director of the School of Doctoral Studies (2010-14).

Research overview

He works in the field of theoretical and computational chemistry. In the last years, his research interests have been mainly focused on four research lines: i) the study of molecular aromaticity, and particularly the development of new indicators of aromaticity and the examination of new forms of aromaticity such as three-dimensional aromaticity, metalloaromaticity, and multiple aromaticity; ii) the analysis of the nature of the chemical bond using energy decomposition analysis and different electron delocalization measures like multicenter electron delocalization indices or the electron localization function; iii) the investigation of organic and organometallic reaction mechanisms with special emphasis on the reactivity of fullerenes and endohedral metallofullerenes, and iv) the critical assessment of reactivity principles derived in the framework of the conceptual density functional theory. .

Aromaticity of classical organic aromatic and heteroaromatic compounds

Aromatic species have rings or closed structures characterized by high electronic delocalization. With this in mind, our group has been pioneering in analyzing the aromaticity of classical aromatic and heteroaromatic compounds through electronic-based aromaticity measures. We have developed new aromaticity indices like PDI, FLU, INB and ING for such purpose, which perfectly complement others like the geometrical HOMA or the magnetic NICS. More recently, we have analyzed these heteroaromatic compounds (with especial emphasis of the corresponding isomerization energies) by means of Morokuma-like energy decomposition analysis and the turn-upside-down approach.


In the last decades the study of aromaticity has experienced an enormous progress. The new discoveries include species such as the metallabenzenes, heterometallabenzenes, metallabenzynes, metallabenzenoids, metallacyclopentadienes, metallacyclobutadienes and all-metal and semimetal clusters. These new molecules, which are potentially useful for certain purposes as specific and very efficient catalysts, molecular electronic devices, molecular magnets, drugs, and other as yet unimagined applications, have brought a complete revolution in the field. At variance with the classical aromatic organic molecules that possess only ?-electron delocalization, aromaticity in these new species is much more complex. These compounds have ?-, ?-, ?- and ?-electron delocalization. In addition, they can combine different types of aromaticity thus giving rise to double or triple aromaticity, the so-called multifold aromaticity. The new molecules can also have conflicting aromaticity, i.e., they can be aromatic in one component and antiaromatic in another. Moreover, most of the old indicators are not valid to discuss the complex aromaticity of these novel compounds. The analysis of metalloaromaticity in our group follows two main directions. First, we discuss the metalloaromaticity and the molecular properties of metallacycles and all-metal and semimetal clusters. And second, we aim to find reliable measures of aromaticity in these systems. In particular the use of multicenter electronic delocalization indices is advocated because they help to detect the different types of aromaticity and provide reasonable qualitative orderings of aromaticity.


New Methods and Tools to Quantify Aromaticity in Molecules

Aromaticity is a concept of capital importance in chemistry: it governs chemical reactions, attributes extra stabilization to molecular structures and assigns exalted magnetic properties. Unfortunately, there is not a unique way to account for aromaticity and, as a result, many indices accounting for different manifestations of aromaticity are available in the literature. Our group has actively worked in the construction of new electronic aromaticity indices departing from the fact that aromaticity is related to cyclic electronic delocalization. For such, we have suggested several new measures, including PDI, FLU, INB and ING indices. Interestingly, the last two use the so-called multicenter indices, which have been proven to perform the best in different chemical enviroments (from organic to all-metal aromatic compounds), together with the magnetic-based nucleus independent chemical shifts (NICS).


Organometallic chemistry: reaction mechanisms and computations.

In this line of research we carry out extensive mechanistic studies, i.e. we determine the reaction path followed from reactants to products, with localization of intermediates and transition states in organometallic and bioinorganic reactions. Most of the mechanisms investigated in this research line yield products of special interest either at large-scale manufacturing or because of their properties as powerful drugs, antibiotics or anticancer agents. Since in these cases obtaining the desired product (or, on the contrary, of an undesired by-product) can represent a gain (or a loss) of many million dollars every day, and since the final result is mainly governed by the path followed by the reaction, there is a great incentive to improve the understanding of the details of the operative mechanism of a given chemical process.


Fullerene Chemistry and Electron Transfer in Biomolecules and Materials

Fullerene-based architectures are being intensively studied as electron acceptor materials in the construction of plastic photovoltaic cell devices because of their unique structural and electron acceptor properties. Organic solar cells containing fullerenes have already been commercialized but the current power conversion efficiency (PCE) achieved is less than 10%. Most of the fullerene-based photovoltaic cells are based on the bulk heterojunction concept, where a donor is blended with a fullerene-based derivative that acts as acceptor. Possible alternatives to improve the current efficiencies in such organic solar cells involve the covalent linkage of the donor molecule with the fullerene surface. The covalent functionalization of the donor molecule to fullerenes and EMFs is mainly achieved via cycloaddition reactions, principally through Diels-Alder (DA), 1,3-dipolar (Prato) and nucleophilic [2+1] Bingel-Hirsch (BH) cycloaddition. In this project, we aim to computationally design new donor-acceptor conjugates with the ability to efficiently generate long-live charge separated states with lifetimes comparable to those observed in natural photosynthetic systems. To that aim, we explore the exohedral reactivity of several donor-acceptor systems based on empty fullerene cages and on EMFs to investigate the thermal stability of the adducts, the effect of the donor position with respect to the fullerene cages, and the ability to form photoinduced charge separated states.



Principal Investigator

Miquel Sola

Full Professor

Staff and Postdocs

Alexander Voityuk

ICREA Research Professor

Emeritus - Collaborator

Antony Stasyuk

Postdoc (JdC)

- M. Solà

Emili Besalú

Prof. Titular

Olga Stasyuk

Postdoc (UdG)

- M. Solà

Sergei Vyboishchikov

Prof. Agregat

Sergio Posada-Pérez

Postdoc (MSCA)

- M. Solà

Sílvia Simon


Yago García-Rodeja

Postdoc (María Zambrano)

- M. Solà

PhD and MACMoM students

Cristina Berga

PhD Student

- X. Ribas
- S. Simon

Cristina Castanyer

PhD Student (FPI)

- M. Solà
- A. Pla-Quintana

Daniel Eduardo Trujillo

PhD Student

- M. Solà
- O. Jiménez (Guanajuato Univ., Mexico)

Gibu George

PhD Student (FI)

- M. Solà

Pau Besalú

PhD Student (FPU)

- M. Solà
- J. M. Luis
- P. Salvador

Roger Monreal

PhD Student (FPU)

- A. Pla-Quintana
- A. Poater

Sílvia Escayola

PhD Student (IF-UdG)

- M. Solà
- A. Poater
- E. Matito (DIPC, Spain)

Núria Alsina

PhD Student (FI-SDUR)

- S. Simon
- M. Rodríguez
- M. Iglesias


MCIU Proyectos I+D. Proyectos I+D

Project: Diseño y síntesis de fullerenos para la construcción de celdas solares híbridas de perovskita y fulerenos de alto rendimiento. Un enfoque experimental y computacional sinérgico
Researcher: Miquel Solà and Dr. Anna Pla-Quintana
Reference: PID2020-113711GB-I00
Funding: 211.750 €
Period: 01/09/2021 – 31/08/2024

Postdocs UdG

Project: POSTDOC-UdG
Researcher: Dr. Olga Stasyuk
Reference: POSTDOC-UdG2021/31
Funding: 57.406 €
Period: 1/10/2021 – 30/09/2023

Juan de la Cierva. Formacion

Researcher: Dr. Sergio Posada
Reference: FJC2019-039623-I
Funding: 50.000 €
Period: 01/07/2021 – 30/06/2022

Juan de la Cierva. Incorporación

Researcher: Dr. Anton Stasyuk
Reference: IJC2019-039846-I
Funding: 93.000 €
Period: 01/01/2021 – 31/12/2023

AGAUR Projects. Suport a grups de recerca

Project: Disseny i Modelatge de Reaccions Catalitzades per Metalls de Transició (DIMOCAT)
Researcher: Dr. Miquel Solà
Reference: 2017 SGR 39
Funding: 44.480 €
Period: 01/01/2017 – 31/12/2020


Project: #NitRecerCat: La Nit Europea de la Recerca
Researcher: Dr. Sílvia Simon
Reference: HORIZON-MSCA-2022-101061189
Funding: 300.000 €
Period: 01.05.2022 – 31.04.2024
Project: Fullerene_PSC
Researcher: Dr. Sergio Posada-Pérez (M. Solà)
Reference: H2020-MSCA-IF-2020-101020330
Funding: 160.932,48 €
Period: 01.09.2022 – 31.08.2024


Project: Margarita Salas
Researcher: Dr. Albert Artigas
Reference: REQ2021_A_02
Funding: 79.100 €
Period: 4/4/2022 – 3/4/2024
Project: María Zambrano
Researcher: Dr. Olga Stasyuk
Funding: 99.500 €
Period: 1/12/2022 – 29/11/2024

Project: María Zambrano
Researcher: Dr. Yago García Rodeja
Reference: REQ2021_C_11
Funding: 99.500 €
Period: 25/4/2022 – 24/3/2024


Jun ZhuUniversity of Xiamen (China), collaboration with Miquel Solà.
José Oscar Carlos Jiménez-HallaUniv. Guanajuato (México), collaboration with Miquel Solà.
F. Matthias BickelhauptVrije Universiteit Amsterdam (Netherlands), collaboration with Miquel Solà.
Juan Pablo MartínezUniversity of Warsaw (Poland), collaboration with Miquel Solà.
Tadeuz M. KrygowskiUniversity of Warsaw (Poland), collaboration with Miquel Solà.
Halina SzatylowiczWarsaw University of Technology (Poland), collaboration with Miquel Solà.
Francesc TeixidorInstitut de Ciència dels Materials (ICMAB-CSIC) (Spain), collaboration with Miquel Solà.
Clara ViñasInstitut de Ciència dels Materials (ICMAB-CSIC) (Spain), collaboration with Miquel Solà.
Jordi PoaterUniv. Barcelona (Spain), collaboration with Miquel Solà.
Nazario MartínUniv. Complutense de Madrid (Spain), collaboration with Miquel Solà.
Henrik OttossonUniversyti of Uppsala (Sweden), collaboration with Miquel Solà.

Facile Construction of New Hybrid Conjugation via Boron Cage Extension

Aromatic polycyclic systems have been extensively utilized as structural subunits for the preparation

Cover JPhysOrgChem on Excited-state aromaticity and antiaromaticity special issue

The Journal of Physical Organic Chemistry features on its front cover the recently

3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives

A large number of 2D/2D and 3D/3D aromatic fusions that keep their aromaticity

Aromaticity rules. A comment article in Nature Chemistry

Since the formulation of the Hückel’s rule, a variety of rules have been