Roy Tarun Kumar, Mani Devendra, Schwaab Gerhard, Havenith Martina
Lehrstuhl für Physikalische Chemie II, Ruhr-Universität Bochum, 44801, Bochum, Germany.
Phys Chem Chem Phys. 2020 Oct 15;22(39):22408-22416. doi: 10.1039/d0cp02589e.
Anisole is a multifunctional molecule that can form intermolecular complexes via its aromatic π-electron system as well as its methoxy group. We have studied the complexation of anisole with methanol. This serves as a prototype system to explore the competition between O-HO, O-Hπ, C-HO and C-Hπ hydrogen bonding. The anisolemethanol molecular complexes were formed in superfluid helium droplets and were detected using high-resolution laser-infrared spectroscopy, in the frequency range between 2630 and 2730 cm-1 covering the O-D stretches of methanol-d4 (CD3OD). Several bands assigned to (anisole)m(methanol)n complexes (where m = 1, and 2 and n = 1) were observed. The experimental results are complemented by the ab initio electronic structure calculations at the MP2/6-311++G(d,p) and B3LYP-D3/aug-cc-pVTZ levels of theory. Based on a comparison of the observed spectra with the ab initio theoretical spectra, we suggest that for the anisolemethanol complex, structures bound via O-HO and O-Hπ hydrogen bonding are almost equally preferred.
苯甲醚是一种多功能分子，它可以通过其芳香π电子体系以及甲氧基形成分子间复合物。我们研究了苯甲醚与甲醇的络合作用。这作为一个原型体系，用于探索O-HO、O-Hπ、C-HO和C-Hπ氢键之间的竞争。苯甲醚-甲醇分子复合物在超流氦滴中形成，并使用高分辨率激光红外光谱在2630至2730 cm-1的频率范围内进行检测，该频率范围涵盖了甲醇-d4（CD3OD）的O-D伸缩振动。观察到了几个归属于（苯甲醚）m（甲醇）n复合物（其中m = 1、2且n = 1）的谱带。实验结果通过在MP2/6-311++G(d,p)和B3LYP-D3/aug-cc-pVTZ理论水平上的从头算电子结构计算得到补充。基于观察到的光谱与从头算理论光谱的比较，我们认为对于苯甲醚-甲醇复合物，通过O-HO和O-Hπ氢键结合的结构几乎同样受到青睐。
