Ramasami Ponnadurai, Ford Thomas A
Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Mauritius.
Department of Applied Chemistry, University of Johannesburg, Doornfontein Campus, Johannesburg, 2028, South Africa.
J Mol Model. 2019 Jan 24;25(2):44. doi: 10.1007/s00894-019-3927-5.
A number of properties of the homodimers of the three families of molecules MHX, where M is Si, Ge, and Sn and X is F, Cl, Br, and I are computed. The results are compared with those of a similar study of the homodimers of the methyl halides containing the same four halogen atoms, and some notable differences are observed among related sets of monomer species. The interaction energies, the primary intermolecular geometrical parameters, the changes in the intramolecular bond lengths, and the vibrational data (wavenumber shifts and dimer/monomer infrared intensity ratios) of some of the modes most closely associated with the site of interaction show, for the most part, regular variations as the central atom and the halogen atom are systematically varied. The results are interpreted in terms of the changes in the bonding properties of the monomer molecules as they undergo dimerization. Graphical abstract Interaction energies of the silyl, germyl and stannyl fluoride, chloride, bromide and iodide dimers.
计算了分子MHX三个家族（其中M为Si、Ge和Sn，X为F、Cl、Br和I）同二聚体的一些性质。将结果与对含有相同四种卤素原子的卤代甲烷同二聚体的类似研究结果进行了比较，并且在相关的单体物种组中观察到了一些显著差异。一些与相互作用位点最密切相关的模式的相互作用能、主要分子间几何参数、分子内键长变化以及振动数据（波数位移和二聚体/单体红外强度比）在很大程度上随着中心原子和卤素原子的系统变化呈现出规则变化。根据单体分子在二聚化过程中键合性质的变化对结果进行了解释。图形摘要：甲硅烷基、甲锗烷基和甲锡烷基氟化物、氯化物、溴化物和碘化物二聚体的相互作用能。
