Abstract
For the first time the nature of binding in HrgY compounds (Rg = Ar, Kr, Xe; Y = F, Cl) is elucidated on the ground of the topological analysis of the electron localisation function (ELF). The binding between rare gas (Rg) and halogen (Y) is classified as an unshared-electron interaction type due to the lack of a bonding attractor between the C(Rg) and C(Y) atomic cores. The partial charge transfer from rare gas to halogen ranges between 0.6 and 0.7 e, in agreement with values from Bader’s Atoms-in-Molecules decomposition technique and Mulliken’s Population Analysis. The contribution of the V(Rg) basin to the delocalisation of the V(Y) basin is by 10–20% larger than that from V(Y) to V(Rg), as revealed by the contribution to the population variance parameter, and this effect corresponds to the direction of charge transfer. A set of valence-bond structures is proposed. The largest contribution (55–75%) comes from the HRg+Y− ionic limit. The minimum of the electron localisation function between halogen and rare-gas atoms ranges between 0.25 and 0.35.
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Berski, S., Silvi, B., Lundell, J., Noury, S., Latajka, Z. (2001). The Nature of Binding in HRgY Compounds (Rg = Ar, Kr, Xe; Y = F, Cl) Based on the Topological Analysis of the Electron Localisation Function (ELF). In: New Trends in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/0-306-46951-0_14
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DOI: https://doi.org/10.1007/0-306-46951-0_14
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