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Publication Detail
Surfing π clouds for noncovalent interactions: arenes versus alkenes.
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Aliev AE, Arendorf JRT, Pavlakos I, Moreno RB, Porter MJ, Rzepa HS, Motherwell WB
  • Publication date:
    07/01/2015
  • Pagination:
    551, 555
  • Journal:
    Angew Chem Int Ed Engl
  • Volume:
    54
  • Issue:
    2
  • Status:
    Published
  • Country:
    Germany
  • Language:
    eng
  • Keywords:
    NMR spectroscopy, conformational analysis, molecular balances, noncovalent interactions, π interactions, Alkenes, Hydrocarbons, Models, Molecular
Abstract
A comparative study of molecular balances by NMR spectroscopy indicates that noncovalent functional-group interactions with an arene dominate over those with an alkene, and that a π-facial intramolecular hydrogen bond from a hydroxy group to an arene is favored by approximately 1.2 kJ mol(-1). The strongest interaction observed in this study was with the cyano group. Analysis of the series of groups CH2CH3, CH=CH2, C≡CH, and C≡N shows a correlation between conformational free-energy differences and the calculated charge on the C(α) atom of these substituents, which is indicative of the electrostatic nature of their π interactions. Changes in the free-energy differences of conformers show a linear dependence on the solvent hydrogen bond acceptor parameter β.
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