We are very interested in the characterization of radicals, diradicaloild and multiradicaloid molecular species, that is molecules with unpaired electrons. We aim to rationalize the origin of the open-shell character of organic molecules and to predict novel properties derived from it, e.g., optical, electronic or magnetic.
Recent publications
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G. Salvitti, F. Negri, A. J. J. Pérez-Jiménez, E. San-Fabián, D. Casanova, J. C. Sancho-García
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
J. Phys. Chem. A 124, 3590-3600 (2020) -
A. S. Hacker, M. Pavano, J. E. Wood, H. Hashimoto, K. M. D’Ambrosio, C. K. Frederickson, J. L. Zafra, C. J. Gómez-García, V. Postils, A. Ringer McDonald, D. Casanova, D. K. Frantz, J. Casado
Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character
Chem. Commun. 55, 14186 (2019) -
Z. Li, T. Y. Gopalakrishna, Y. Han, Y. Gu, L. Yuan, W. Zeng, D. Casanova, J. Wu
[6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character
J. Am. Chem. Soc. 141, 16266 (2019) -
C. Zhang, S. Medina-Rivero, W. Liu, D. Casanova, X. Zhu, J. Casado
Stable Cross-Conjugated Tetrathiophene Diradical
Angew. Chem. Int. Ed. 58, 11291 (2019)
