Roy Tarun Kumar, Mani Devendra, Schwaab Gerhard, Havenith Martina
Lehrstuhl für Physikalische Chemie II, Ruhr-Universität Bochum, Bochum 44780, Germany.
Department of Chemistry, Indian Institute of Technology Kanpur, Uttar Pradesh 208016, India.
Phys Chem Chem Phys. 2021 Nov 17;23(44):25180-25187. doi: 10.1039/d1cp03136h.
We have studied the intermolecular complex formation between trifluoromethoxybenzene and methanol (CDOD) in superfluid helium droplets by infrared spectroscopy in the spectral range of 2630-2730 cm, covering the O-D stretches of methanol-d (CDOD). The cluster size associated with the observed bands is deduced from the variation of infrared intensity of a particular band with the partial pressures of trifluoromethoxybenzene and methanol. Quantum chemical calculations are performed at the MP2/6-311++G(d,p) level of theory to complement the experimental results. As a result, we have identified six different conformers of the trifluoromethoxybenzene⋯methanol intermolecular complex: three bound O-H⋯O hydrogen bonds and the other three O-H⋯π hydrogen bonds. Furthermore, to access the effect of fluorination on the methyl unit of anisole molecules, we compare the IR spectrum of trifluoromethoxybenzene (CHOCF)⋯methanol with our earlier reported spectrum of anisole (CHOCH)⋯methanol.
我们通过红外光谱在2630 - 2730厘米的光谱范围内研究了超流氦滴中三氟甲氧基苯与甲醇（CDOD）之间的分子间复合物形成，该范围涵盖了甲醇 - d（CDOD）的O - D伸缩振动。根据特定谱带的红外强度随三氟甲氧基苯和甲醇分压的变化，推断出与观测谱带相关的团簇大小。在MP2/6 - 311++G(d,p)理论水平上进行量子化学计算以补充实验结果。结果，我们确定了三氟甲氧基苯⋯甲醇分子间复合物的六种不同构象：三种是结合的O - H⋯O氢键，另外三种是O - H⋯π氢键。此外，为了探究氟化对苯甲醚分子甲基单元的影响，我们将三氟甲氧基苯（CHOCF）⋯甲醇的红外光谱与我们之前报道的苯甲醚（CHOCH）⋯甲醇的光谱进行了比较。
