Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014, Helsinki, Finland.
Sci Rep. 2017 Jun 9;7(1):3130. doi: 10.1038/s41598-017-02869-9.
We report on the aromatic noble-gas hydride, CHCCXeH, identified in a xenon matrix using infrared spectroscopy and extensive quantum chemical calculations. This molecule is prepared by 250-nm photolysis of phenylacetylene (CHCCH) isolated in a xenon matrix and subsequent thermal mobilization of hydrogen atoms at about 40 K. The characteristic H-Xe stretching mode of CHCCXeH is observed at about 1500 cm, and a number of other fundamentals also appear in the experimental spectra. The assignment is supported by deuteration experiments providing predictable shifts of the vibrational frequencies. The experimental and calculated spectra are in a good agreement. CHCCXeH is computationally lower in energy than the CHCC + Xe + H fragments by about 0.60 eV at the M06-2X/aug-cc-pVTZ-PP level of theory, which allows its formation at low temperatures. CHCCXeH is the first aromatic noble-gas hydride and the first halogen-free aromatic noble-gas compound.
我们报道了一种芳香族稀有气体氢化物 CHCCXeH，它是通过使用红外光谱和广泛的量子化学计算在氙基质中鉴定出来的。该分子是通过在氙基质中分离的苯乙炔 (CHCCH) 的 250nm 光解，并在约 40K 时随后热移动氢原子来制备的。CHCCXeH 的特征 H-Xe 伸缩模式在约 1500cm 处观察到，实验光谱中还出现了许多其他基频。氘化实验提供了可预测的振动频率位移，支持了这种分配。实验和计算光谱在 M06-2X/aug-cc-pVTZ-PP 理论水平上非常吻合。CHCCXeH 的能量比 CHCC + Xe + H 碎片低约 0.60eV，这使得它可以在低温下形成。CHCCXeH 是第一个芳香族稀有气体氢化物，也是第一个无卤素的芳香族稀有气体化合物。
