(Digital Presentation) Quantum Chemical Investigation of Samarium Complexes Stability in a Model System 18MX+M<sub>3</sub>SmX<sub>6</sub> (X = F, Cl and M = Na, K, Rb, Cs)
Abstrak
Interaction regularities of the complex particle SmX6 3- (X – F-, Cl-) with an outer-sphere shell and an external environment were studied by quantum chemistry methods. A direct calculation of the interaction energies of the fragments of the second coordination sphere both with the complex itself and with a fragment of the external environment was performed. In all studied systems, the composition of the most stable particle was 3M+∙SmX6 3- (M – Na, K, Rb, Cs). It was concluded the formation of stable particles "complex-outer-sphere shell". In the first approximation, it was assumed that the content of particles will be proportional to the energy of its formation. In all studied model systems, the content of 3M+∙SmX6 3- particles was higher than that of the others and amounts to 22-28%. The content of 2M+∙SmX6 3- and 4M+∙SmX6 3- particles was 18-23% and 21-24%, respectively. The obtained results are in a good agreement with the results of Raman spectroscopy.
Penulis (2)
Yuriy V. Stulov
Sergey A Kuznetsov
Akses Cepat
- Tahun Terbit
- 2022
- Bahasa
- en
- Total Sitasi
- 2×
- Sumber Database
- CrossRef
- DOI
- 10.1149/10914.0135ecst
- Akses
- Open Access ✓