Issue |
J. Chim. Phys.
Volume 92, 1995
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Page(s) | 1 - 12 | |
DOI | https://doi.org/10.1051/jcp/1995920001 | |
Published online | 29 May 2017 |
Theoretical study of the interconversion of anti-[2]metacyclo[2](1,3)-naphthalenophane-1,11-diene into the isomer trans-12b, 12c-dehydrobenzo[a]pyrene and related species
Departamento de Quimica Fisica, Facultad de Quimicas, Universidad de Valladolid, Prado de la Magdalena s/n 4605 Valladolid, Spain.
The AM1 and MNDO methods were used to carry out a theoretical study of anti-[2]metacyclo[2](l,3)-naphtalenophane-1,11diene in the isomer trans-12b, 12c-dehydrobenzo[a] pyrene and related species. The transition state of the transformation between them was also determined. The transition state has been located on the corresponding potential energy hypersurface
Résumé
Le présent travail utilise deux méthodes théoriques, AM1 et MNDO pour explorer l’interconversion de l’anti[2]métacycIo[2](l,3)-naphtalenephane-l,11-diene en trans-12b,12c-dehydrobenzo[a]pyrêne et autres composés voisins. Les différences quantitatives importantes mises en évidence expérimentalement sont corroborées par les présents résultats théoriques.
Key words: Annulenes / Transition state / AM1
© Elsevier, Paris, 1995