Publié in Henry Rzepa's Blog

In the previous posts, I tried to track down the onset of bond length alternation ( BLA ) as a function of ring size in aromatic cyclocarbons, finding the answer varied dramatically depending on the type of method used to calculate it. So here I change the system to an unusual kind of aromatic ring, the leminiscular or figure-eight annulene series. I explore the Kekulé vibration for such species

References

Anglais

Six questions on topology in theoretical chemistry

Publié in Computational and Theoretical Chemistry
Auteurs Paul L. Ayers, Russell J. Boyd, Patrick Bultinck, Michel Caffarel, Ramon Carbó-Dorca, Mauro Causá, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Philip Coppens, Carlo Gatti, Simon Grabowsky, Paolo Lazzeretti, Piero Macchi, Ángel Martín Pendás, Paul L.A. Popelier, Klaus Ruedenberg, Henry Rzepa, Andreas Savin, Alexander Sax, W.H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Vladimir Tsirelson