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dc.contributor.authorMiller, Benjamin J.
dc.contributor.authorLane, Joseph R.
dc.contributor.authorKjaergaard, Henrik G.
dc.date.accessioned2011-08-30T04:08:08Z
dc.date.available2011-08-30T04:08:08Z
dc.date.issued2011
dc.identifier.citationMiller, B.J., Lane, J.R. & Kjaergaard, H.G. (2011). Intramolecular OH∙∙∙π interactions in alkenols and alkynols. Physical Chemistry Chemical Physics, 13, 14183-14193.en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/5647
dc.description.abstractThe 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.en_NZ
dc.language.isoen
dc.publisherRoyal Society of Chemistryen_NZ
dc.relation.urihttp://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21190ken_NZ
dc.subjectchemistryen_NZ
dc.titleIntramolecular OH∙∙∙π interactions in alkenols and alkynolsen_NZ
dc.typeJournal Articleen_NZ
dc.identifier.doi10.1039/C1CP21190Ken_NZ
dc.relation.isPartOfPhysical Chemistry Chemical Physicsen_NZ
pubs.begin-page14183en_NZ
pubs.elements-id36194
pubs.end-page14193en_NZ
pubs.issue31en_NZ
pubs.volume13en_NZ


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