Aromaticity is a core concept in chemistry that has extended from organic to inorganic species, opening the door to a series of new aromatic molecules that could be used in various applications, including the preparation of photovoltaic cells, nonlinear optical materials and electroluminiscene displays [8]. In order to identify species with salient aromatic properties one should design appropriate characterization tools. Our group has worked on the development of electron-delocalization aromaticity indices [6-11], the study of role of the delocalization error in aromaticity [2-3] and some recentapplications [1-5]. Our group has contributed with five aromaticity measures (FLU [13], ING [11], INB [11], AV1245 [7] and AVmin [6]) and thefirst aromaticity goodness tests [9-10]. ING, INB are the most reliable indicators of aromaticity found thus far, whereas AV1245 and AVmin are especially design to study the aromaticity of large rings, such as nanorings and porphyrins.

Six-porphyrin nanoring's structure

Recent publications:
1. Wang Z.-C., Tkachenko N.V., Qiao L. Matito E., Muñoz-Castro A., Boldyrev A.I., Sun Z.-M.; All-Metal sigma-Antiaromaticity in Dimeric Cluster Anion {[CuGe9Mes]2}4-. Chem. Comm. 56, 6583, 2020.
2. Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.; How Do the Hückel and the Baird Rules Fade Away in Annulenes? Molecules, 25, 711, 2020.
3. Casademont-Reig I., Woller T., Contreras-García J., Alonso M., Torrent-Sucarrat M., Matito E.; New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids. Phys. Chem. Chem. Phys. 20, 2787, 2018.
4. Popov I.A., Pan F.-X., You X.R., Li L.-J., Matito E., Sun Z.-.M., Liu C., Zhai H.-J. Boldyrev A.I.; Peculiar All- Metal σ-Aromaticity of [Au2Sb16]4− Anion in Solid State. Angew. Chem. Int. Ed. 55, 15344, 2016.
5. Min X., Popov I.A., Pan F.-X., Li L.-J., Matito E., Sun Z.-M., Wang L.-S., Boldyrev A.I.; All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions. Angew. Chem. Int. Ed. 55, 5531, 2016.

Design of aromaticity indices:
6. [AV]min García-Fernández C., Sierda E., Abadía M., Bugenhagen B., Prosenc M. H., Wiesendanger R., Bazarnik M., Ortega J. E., Brede J., Matito E., Arnau A.; Exploring the Relation between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers. J. Phys. Chem. C 121, 27118 .
7. [AV1245] Matito E.; Electronic Aromaticity Index For Large Rings. Phys. Chem. Chem. Phys. 18, 11839 (2016) 8. [review] Feixas F., Matito E., Poater J., Solà M.; Quantifying aromaticity with electron delocalization measures. Chem. Soc. Rev. 44, 6434-6451, 2015.
9. [aroma-test] Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J., Solà M.; A test to evaluate the performance of aromaticity descriptors in all-metal and semi-metal clusters. An appraisal of electronic and magnetic indicators of aromaticity. J. Chem. Theory Comput. 6, 1118, 2010.
10. [aroma-test] Feixas F., Matito E., Poater J., Solà M.; On the Performance of Some Aromaticity Indices: A Critical Assessment Using a Test Set. J. Comput. Chem. 29, 1543-1554 2008.
11. [ING , INB] Cioslowski J., Matito E., Solà M.; Properties of Aromaticity Indices Based on the One-electron Density Matrix. J. Phys. Chem. A 111, 6521-6525, 2007.
12. [correlation] Matito E., Solà M., Salvador P., Duran M.; Electron Sharing Indexes at the Correlated Level. Application to Aromaticity Measures. Faraday Discuss. 135, 325-345, 2007.
13. [FLU] Matito E., Duran M., Solà M. The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization. J. Chem. Phys. 122, 014109, 2005; J. Chem. Phys. 125, 059901, 2006.

Current collaborators: Miquel Torrent-Sucarrat, Alexander Boldyrev, Miquel Solà & Mercedes Alonso.