Lehrstuhl für Physikalische Chemie II, Ruhr-Universität Bochum, 44801, Bochum, Germany.
Phys Chem Chem Phys. 2019 Sep 25;21(37):20582-20587. doi: 10.1039/c9cp02055a.
We report high-resolution infrared spectroscopic studies on complexes of propargyl alcohol with water (D2O) molecules, formed in superfluid helium droplets. The spectra were recorded in the frequency ranges of 2605-2700 cm-1 and 2730-2820 cm-1, covering the symmetric and antisymmetric stretching vibrations of the bound D2O. Mass-selective infrared spectroscopic measurements, a variation of the band intensities with dopant partial pressures (pickup curves) and ab initio calculations, performed at the MP2/6-311++G(d,p) level of theory, reveal the formation of two local minimum structures for the 1 : 1 PAD2O cluster. These structures are bound via O-HO (with water as the H-bond donor) and -C[triple bond, length as m-dash]C-HO (with propargyl alcohol as the H-bond donor) interactions and are less stable by 4.9 kJ mol-1 and 12.7 kJ mol-1, respectively, as compared to the global minimum structure for the complex.
我们报告了在超流氦液滴中形成的丙炔醇与水（D2O）分子复合物的高分辨率红外光谱研究。光谱记录在 2605-2700 cm-1 和 2730-2820 cm-1 的频率范围内，覆盖了束缚 D2O 的对称和反对称伸缩振动。质量选择性红外光谱测量、掺杂剂分压（提升曲线）的变化以及在 MP2/6-311++G(d,p)理论水平上进行的从头算计算，揭示了 1:1 PAD2O 团簇形成了两种局部最小结构。这些结构通过 O-HO（以水为氢键供体）和-C[三重键，长度为 m-dash]C-HO（以丙炔醇为氢键供体）相互作用结合，与复合物的全局最小结构相比，分别稳定 4.9 kJ mol-1 和 12.7 kJ mol-1。
