Department of Chemistry, University of Otago, P.O. Box 56, Dunedin, New Zealand.
Phys Chem Chem Phys. 2011 Aug 21;13(31):14183-93. doi: 10.1039/c1cp21190k. Epub 2011 Jul 8.
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 Δv(OH) = 3, 4 and 5 regions for propargyl alcohol and allyl alcohol and in the Δv(OH) = 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.
丙炔-1-醇（丙-2-炔-1-醇，PA）、烯丙醇（丙-2-烯-1-醇，AA）、丙炔醇（丁-3-炔-1-醇，PC）和烯丙醇（丁-3-烯-1-醇，AC）的振动泛音光谱分别采用腔内激光光声光谱法（ICL-PAS）在Δv(OH) = 3、4 和 5 区域进行了记录，丙炔醇和烯丙醇在Δv(OH) = 4 和 5 区域，丙炔醇和烯丙醇在Δv(OH) = 4 和 5 区域。采用显式相关耦合簇方法进行局部模式非谐振荡器计算，以指导光谱分配。分子中的原子（AIM）和非共价相互作用（NCI）计算用于分析 OH 基团与碳-碳多重键的π 电子之间的相互作用。我们确定了碳链长度和饱和度对四种醇的构象和光谱的影响，以及它们与分子内氢键相互作用的关系。
