Department of Chemistry, University of Warsaw, 02-089 Warsaw, Poland.
Department of Physics, Faculty of Science, Graduate School of Science, The University of Tokyo, Tokyo 113-8654, Japan.
Molecules. 2023 Jun 30;28(13):5148. doi: 10.3390/molecules28135148.
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY⋯HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. New structures were identified, and their interaction energies were studied by means of symmetry-adapted perturbation theory, up to second-order corrections: this provided insight into the physical nature of the interaction in the complexes. The energy components were discussed, in connection to anharmonic frequency analysis. The results show that the induction and dispersion corrections were the main driving forces of the interaction, and that their relative contributions correlated with the complexation effects seen in the vibrational stretching modes of Xe-H and H-X. Reasonably clear patterns of interaction were found for different structures. Our findings corroborate previous findings with better methods, and provide new data. These results suggest that the entire group of the studied complexes can be labelled as "naturally blueshifting", except for the complexes with HI.
对 HXeY⋯HX（X，Y = F，Cl，Br，I）系列稀有气体化合物配合物的 41 种结构的所有可能组合的分子间相互作用能和非谐振动进行了全面分析。鉴定了新结构，并通过对称性自适应微扰理论（二阶修正）研究了它们的相互作用能：这深入了解了配合物中相互作用的物理本质。讨论了能量分量，以及与非谐频率分析有关的问题。结果表明，诱导和色散修正项是相互作用的主要驱动力，其相对贡献与 Xe-H 和 H-X 的振动伸缩模式中观察到的络合效应相关。对于不同的结构，发现了相当清晰的相互作用模式。我们的研究结果用更好的方法证实了以前的发现，并提供了新的数据。这些结果表明，除了 HI 配合物之外，研究的整个配合物系列都可以被标记为“自然蓝移”。
