Solà, Miquel

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).

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.

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.

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.

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  Miquel Solà

  Full Professor

  

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  Nil Roig

  Postdoc

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  Ouissam El Bakouri

  Postdoc (ONCE)

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  Albert Artigas

  Postdoc (BP)

  Supervisor
  - M. Solà, A. Pla-Quintana, A. Roglans
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  Sergei Vyboishchikov

  Professor Agregat

  
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  Silvia Simon

  Professor Titular

  
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  Emili Besalú

  Professor Titular

  

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  Louis Van Nyvel

  PhD Student

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  Carles Alcaide i Blaya

  PhD Student (FI-SDUR)

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  Iqra Sarfraz

  PhD Student (IF-UdG)

  Supervisor
  - M. Solà
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  Mariona Isern

  PhD Student

  Supervisor
  - J. Mestres, M. Solà
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  Omkar Charapale

  PhD Student (FI)

  Supervisor
  - M. Solà
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  Maria Cabrero

  PhD Student (FPI)

  Supervisor
  - M. Solà
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  Nuria Alsina

  PhD Student (FI-SDUR)

  Supervisor
  - S. Simon, M. Rodríguez, M. Iglesias

Collaboration with Miquel Solà

• Mercedes Alonso – Vrije Universiteit Burssels (Belgium)
• Luigi Cavallo – King Abdullah University of Science and Technology (Saudi Arabia)
• José Oscar Carlos Jiménez-Halla – Universidad de Guanajuato (México)
• Tadeuz M. Krygowski – University of Warsaw (Poland)
• Nazario Martín – Univ. Complutense de Madrid (Spain)
• Juan Pablo Martínez – University of Warsaw (Poland)
• Eduard Matito – Donostia International Physics Center (DIPC) (Spain)
• F. Matthias – Vrije Universiteit Amsterdam (Netherlands)
• Álvaro Muñoz-Castro – Universidad San Sebastián (Chile)
• Henrik Ottosson – Uppsala University (Sweden)
• Ricardo Pino-Rios – Universidad Arturo Prat (Chile)
• Jordi Poater – Univ. Barcelona (Spain)
• Slavko Radenkovic – Kragujevac University (Serbia)
• Halina Szatylowicz – Warsaw University of Technology (Poland)
• Dariusz W. Szczepanik – Jagiellonian University (Poland)
• Francesc Teixidor – Institut de Ciència dels Materials (ICMAB-CSIC) (Spain)
• Clara Viñas – Institut de Ciència dels Materials (ICMAB-CSIC) (Spain)
• Hong Yang – Nanjing University (China)
• Jun Zhu – University of Xiamen (China)