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Si Yuan Xian, Di Hao Tan, Anyong Li. On the Bonding Nature of the Noble Gas Compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)[J]. Chinese Journal of Chemical Physics .
Citation: Si Yuan Xian, Di Hao Tan, Anyong Li. On the Bonding Nature of the Noble Gas Compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)[J]. Chinese Journal of Chemical Physics .

On the Bonding Nature of the Noble Gas Compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)

  • Received Date: 2020-09-29
  • Accepted Date: 2020-12-25
  • Rev Recd Date: 2020-12-14
  • Available Online: 2021-01-21
  • Abstract The structure and stability of the compounds MRg+ and MRgF (Rg= Ar, Kr and Xe; M= Co, Rh and Ir ) were investigated using the B3LYP, MP2, MP4(SDQ) and CCSD(T) methods. We reported the geometry, vibrational frequencies and thermodynamics properties of these compounds. A series of theoretical methods on the basis of wavefunction analysis, including NBO, AIM, ELF and energy decomposition analysis, were performed to explore bonding nature of the M-Rg and Rg-F bonds. These bonds are mainly noncovalent, the metal weakly interacts with Rg in MRg+, but their interaction is much stronger in MRgF. The neutral molecule MRgF can be well described by the Lewis structure [MRg]+F-.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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On the Bonding Nature of the Noble Gas Compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)

Abstract: Abstract The structure and stability of the compounds MRg+ and MRgF (Rg= Ar, Kr and Xe; M= Co, Rh and Ir ) were investigated using the B3LYP, MP2, MP4(SDQ) and CCSD(T) methods. We reported the geometry, vibrational frequencies and thermodynamics properties of these compounds. A series of theoretical methods on the basis of wavefunction analysis, including NBO, AIM, ELF and energy decomposition analysis, were performed to explore bonding nature of the M-Rg and Rg-F bonds. These bonds are mainly noncovalent, the metal weakly interacts with Rg in MRg+, but their interaction is much stronger in MRgF. The neutral molecule MRgF can be well described by the Lewis structure [MRg]+F-.

Si Yuan Xian, Di Hao Tan, Anyong Li. On the Bonding Nature of the Noble Gas Compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)[J]. Chinese Journal of Chemical Physics .
Citation: Si Yuan Xian, Di Hao Tan, Anyong Li. On the Bonding Nature of the Noble Gas Compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)[J]. Chinese Journal of Chemical Physics .

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