RT Conference Proceedings
T1 A theoretical investigation of the diradical character and cyclophane formation in π-conjugated diradicals.
A1 Sánchez Rincón, Juan
A1 Badía-Domínguez, María Irene
A1 Ruiz-Delgado, María del Carmen
K1 Moléculas
K1 Ciclofanos
K1 Enlaces químicos
AB 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.
YR 2024
FD 2024
LK https://hdl.handle.net/10630/29797
UL https://hdl.handle.net/10630/29797
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026