Aromaticity
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.
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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.