SCIENTIFIC HIGHLIGHTS

3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives
05 August 2022
A large number of 2D/2D and 3D/3D aromatic fusions that keep their aromaticity in the fused compounds have been synthesized. In addition, we have previously proven the electronic relationship between the 3D aromaticity of boron hydrides and the 2D aromaticity of PAHs. Here we report the possible existence of 3D/2D aromatic fusions that retain the whole aromaticity of the two units. Our conclusion is that such a 3D/2D aromatic combination is not possible due to the ineffective overlap between the π-MOs of the planar species and the n + 1 molecular orbitals in the aromatic cage that deter an effective electronic delocalization between the two fused units.
We have also proven the necessary conditions for 3D/3D fusions to take place, and how aromaticity of each unit is decreased in 2D/2D and 3D/3D fusions.
Hits: 151
Bioactive materials for therapy and diagnosis

3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives


Jordi Poater, Clara Viñas, Miquel Solà & Francesc Teixidor

Nat Commun 13, 3844 (2022).
DOI https://doi.org/10.1038/s41467-022-31267-7

INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA, Copyright © 2020 ICMAB-CSIC | Privacy Policy | This email address is being protected from spambots. You need JavaScript enabled to view it.