Are 3D and 2D aromaticies like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

In this work, we show that while is it very usual to find examples of 2D/2D aromaticity and not so usual but still possible to have 3D/3D aromatic compounds, it is very difficult to generate 2D/3D aromatic systems. 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.

Experimental studies were done by the group of Prof. Francesc Teixidor and Clara Viñas at Institute of Materials Science (ICMAB-CSIC) and calculations were performed in the IQTCUB institute by Prof. Jordi Poater and in the DiMoCat group by Prof. Miquel Solà.

The study was recently published in Nature Communications:

 Poater, C. Viñas, M. Solà* and F. Teixidor*.

3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives.

Nature Commun., 13 (2022) 3844, DOI: 10.1038/s41467-022-31267-7. IF 17.694, Q1. Open Access.