2026-05-28T13:46:05Zhttps://riuma.uma.es/rest/oai/requestoai:riuma.uma.es:10630/297972026-02-03T12:14:01Zcom_10630_2254col_10630_37959
RIUMA. Repositorio Institucional de la Universidad de Málaga
author
Sánchez Rincón, Juan
author
Badía-Domínguez, María Irene
author
Ruiz-Delgado, María del Carmen
2024-02-05T11:45:14Z
2024-02-05T11:45:14Z
2024
https://hdl.handle.net/10630/29797
π-Conjugated diradical compounds which feature unpaired electrons in the ground state are essential for understanding the nature of chemical bonds and have potential applications in material science1. In fact, an important research effort by our group has been directed towards carbazole-based diradicaloids2, aiming to explore how external stimuli impacts on supramolecular organization, and thus on the resulting optical and electronic properties. Thanks to this research, we have demonstrated that these materials are potential building blocks for dynamic covalent chemistry (DCC)3. In our present work, we wanted to explore beyond carbazole-based diradicals and analyse what would be the diradical character after modification of the chemical structure of the carbazole skeleton. For this purpose, we will analyse the structural and electronic properties of carbazole-based diradicals after the following chemical modifications: (i) heteroatom substitution, (ii) core elongation and (iii) insertion of donor/acceptor groups. In addition, the effect of the heteroatom substitution on the dynamic interconversion between the monomer and cyclophane aggregates will be also investigated.
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Moléculas
Ciclofanos
Enlaces químicos
A theoretical investigation of the diradical character and cyclophane formation in π-conjugated diradicals.
conference output
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URL
https://riuma.uma.es/bitstreams/7e578f10-c4b0-4028-8bb7-7b5660666e03/download
File
MD5
48229330b8772e1e6dd33158178fb6b7
203573
application/pdf
SR-Poster_abstract.pdf