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      Intramolecular OH∙∙∙π interactions in alkenols and alkynols

      Miller, Benjamin J.; Lane, Joseph R.; Kjaergaard, Henrik G.
      DOI
       10.1039/C1CP21190K
      Link
       pubs.rsc.org
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      Citation
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      Miller, B.J., Lane, J.R. & Kjaergaard, H.G. (2011). Intramolecular OH∙∙∙π interactions in alkenols and alkynols. Physical Chemistry Chemical Physics, 13, 14183-14193.
      Permanent Research Commons link: https://hdl.handle.net/10289/5647
      Abstract
      The vibrational overtone spectra of propargyl alcohol (prop-2-yn-1-ol, PA), allyl alcohol (prop-2-en-1-ol, AA), propargyl carbinol (but-3-yn-1-ol, PC) and allyl carbinol (but-3-en-1-ol, AC) were recorded with intracavity laser photoacoustic spectroscopy (ICL-PAS) in the ΔvOH = 3, 4 and 5 regions for propargyl alcohol and allyl alcohol and in the ΔvOH = 4 and 5 regions for propargyl carbinol and allyl carbinol. Local mode anharmonic oscillator calculations were performed with explicitly correlated coupled cluster methods to guide spectral assignment. Atoms in molecules (AIM) and non-covalent interactions (NCI) calculations were carried out to analyze the interactions between the OH-group and the π-electrons of the carbon–carbon multiple bonds. We ascertain the effect of the carbon chain length and saturation on the conformation and spectroscopy of the four alcohols in relation to intramolecular hydrogen bonding interactions.
      Date
      2011
      Type
      Journal Article
      Publisher
      Royal Society of Chemistry
      Collections
      • Science and Engineering Papers [3124]
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