A theoretical ab initio study of [n.n]paracyclophane complexes with cations

Antonio Frontera, David Quiñonero, Carolina Garau, Pablo Ballester, Antoni Costa, Pere M. Deyà, Fabio Pichierri

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


Geometries and binding energies of complexes of Li+ and Na + cations with benzene, several [n.n]paracyclophanes (n = 2,3) and a triple-layered [2.2]paracyclophane are computed and compared using ab initio calculations. We have recently demonstrated that the binding capability toward cations of [2.2]paracyclophane using one aromatic ring is superior to benzene in ∼10 kcal/mol. This unexpected difference is explained by the reduction, upon complexation, of the repulsive interaction of the π-systems. In the present work, we demonstrate that the binding ability of the next member of the cyclophane series [3.3]paracyclophane and the triple-layered [2.2]paracyclophane is even superior than [2.2]paracyclophane.

Original languageEnglish
Pages (from-to)371-377
Number of pages7
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 2006 Jan 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'A theoretical ab initio study of [n.n]paracyclophane complexes with cations'. Together they form a unique fingerprint.

Cite this