Tsuge Masashi, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.
Faculty of Chemistry, University of Wroclaw, 14, F. Joliot-Curie Str., 50-383 Wroclaw, Poland.
J Chem Phys. 2014 Jan 28;140(4):044323. doi: 10.1063/1.4862692.
The HXeY⋯H2O complexes (Y = Cl, Br, and I) are studied theoretically and experimentally. The calculations at the CCSD(T)/def2-TZVPPD level of theory predict two stable structures for Y = Cl and Br and one structure for Y = I, with interaction energies up to about -7 kcal mol(-1). In the experiments, we have identified several infrared absorption bands originating from the H-Xe stretching mode of these complexes in a xenon matrix. The monomer-to-complex frequency shifts of this mode are up to +82 cm(-1) (Y = Cl), +101 cm(-1) (Y = Br), and +138 cm(-1) (Y = I), i.e., the shift is smaller for more strongly bound molecules. Based on the agreement of the experimental and theoretical results, the observed bands are assigned to the most stable planar structure with an O-H⋯Y-Xe hydrogen bond.
对HXeY⋯H₂O配合物（Y = Cl、Br和I）进行了理论和实验研究。在CCSD(T)/def2-TZVPPD理论水平下的计算预测，Y = Cl和Br时有两种稳定结构，Y = I时有一 种结构，相互作用能高达约-7千卡·摩尔⁻¹。在实验中，我们在氙基质中识别出了源自这些配合物的H-Xe伸缩模式的几个红外吸收带。该模式的单体到配合物的频率位移高达+82厘米⁻¹（Y = Cl）、+101厘米⁻¹（Y = Br）和+138厘米⁻¹（Y = I），即对于结合更强的分子，位移较小。基于实验和理论结果的一致性，观察到的谱带被归属于具有O-H⋯Y-Xe氢键的最稳定平面结构。
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