@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

Sílvia Simon, Jordi Poater, Miquel Duran, and Miquel Solà

-Institut de Química Computaciona i Catàlisis, Universitat de Girona-Càtedra de Cultura Científica i Comunicació Digital-Departament de Química Inorgànica i Orgànica and IQTCUB, Universitat de Barcelona- ICREA

EVERYDAY ANALOGIES TO UNDERSTAND THE CONCEPT OF

AROMATICITY

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Garcia-Borràs, M., Osuna, S., Swart, M., Luis, J. M. and Solà, M. (2013), Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes. Angew. Chem. Int. Ed., 52: 9275–9278. doi:10.1002/anie.201303636

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What is Aromaticity?

Bond?

@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

Afegir una imatge de la densitat tallada 2D … que no trobo fàcilment .. buscar.

@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

But, are all molecules with electrons in a ring aromatic?

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4n+2 Hückel’s rule

4n+2 Hückel’s rule strictly holds for monocyclic systems like benzene and

cyclooctatetraene (annulenes with planar symmetry)

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@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

Conclusions

Everyday Analogies

Helped by some “fancy” tool

Need to be seen, touched, …

@SilviaSimonR @C4DUdG @IQCCUdG #SUNYCoilUPF 13-14/10/16

THANK YOU FOR YOUR ATTENTION