RT Journal Article
T1 Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids
A1 Moles Quintero, Sergio
A1 Haley, Michael M.
A1 Kertesz, Miklos
A1 Casado-Cordón, Juan
K1 Química Física
AB The conceptual connections between [4n] Hückel antiaromaticity, disjoint orbitals, correlation energy, pro-aromaticity and diradical character for a variety of extended π-conjugated systems, including some salient recent examples of nanographenes and polycyclic aromatic radicals, are provided based on their [4n]annulene peripheries. The realization of such structure–property relationships has led to a beneficial pedagogic exercise establishing design guidelines for diradicaloids. The antiaromatic fingerprint of the [4n]annulene peripheries upon orbital interactions due to internal covalent connectors gives insights into the diradicaloid property of a diversity of π-conjugated molecules that have fascinated chemists recently.
PB Wiley
YR 2022
FD 2022-08-20
LK https://hdl.handle.net/10630/25129
UL https://hdl.handle.net/10630/25129
LA eng
NO S. Moles Quintero, M. M. Haley, M. Kertesz, J. Casado, Angew. Chem. Int. Ed. 2022, e202209138; Angew. Chem. 2022, e202209138. https://doi.org/10.1002/anie.202209138
NO J.C. thanks MINECO/FEDER of the Spanish Government (PGC2018-098533-B-100, PID2021-127127NB−I00 and RED2018-102815-T) and the Junta de Andalucía (UMA18FEDERJA057). M.K. and M.M.H. acknowledge the NSF (CHE-2107820 to M.K., CHE-1954389 to M.M.H.) for financial support. We thank the anonymous reviewers for their helpful comments. Funding for open access charge: Universidad de Málaga / CBUA
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 20 ene 2026