title: Theoretical Study of the Conformations and Strain Energies of [n,n]Metaparacyclophanes: Indication of Stable Edge-to-Face and Displaced Face-to-Face Conformers for n = 4.
abstract: We have studied [n,n]metaparacyclophanes-model compounds exhibiting edge-to-face and displaced stacked aromatic-aromatic interactions-using semiempirical calculations for n = 2-5 and ab initio calculations for n = 2-4. For n = 2 and 3, the strain energies govern the conformational preference, while for n = 4 and 5 the aromatic-aromatic and strain energies are equally important. The 3,12-dithio[4,4]metaparacyclophanes exhibit edge-to-face aromatic-aromatic intereactions, while the [4,4]metaparacyclophanes and 2,11-dithio[4,4]metaparacyclophanes exhibit displaced stacked aromatic-aromatic interactions.
authors.affiliation: National Creative Research Initiative, Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
authors.forename: Byung Hee
authors.initials: BH
authors.lastname: Hong
authors.forename: Jin Yong
authors.initials: JY
authors.lastname: Lee
authors.forename: Seung Joo
authors.initials: SJ
authors.lastname: Cho
authors.forename: Sunggoo
authors.initials: S
authors.lastname: Yun
authors.forename: Kwang S.
authors.initials: KS
authors.lastname: Kim