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
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- 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
- Authors
- Hong, BH; Lee, JY; Cho, SJ; Yun, SG; Kim, KS
- Date Issued
- 1999-07-23
- Publisher
- AMER CHEMICAL SOC
- 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.
- Keywords
- CATION-PI INTERACTIONS; AROMATIC RING INTERACTIONS; BENZENE-WATER COMPLEX; IONIC HYDROGEN-BONDS; AB-INITIO; AMMONIUM CATIONS; DIMER; CLUSTERS; CHEMISTRY; SPECTRA
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/20342
- DOI
- 10.1021/jo990755s
- ISSN
- 0022-3263
- Article Type
- Article
- Citation
- JOURNAL OF ORGANIC CHEMISTRY, vol. 64, no. 15, page. 5661 - 5665, 1999-07-23
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- There are no files associated with this item.
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