Selective Noble Gas Inclusion in Pentagon-Dodecahedral X₂₀-Cages.

ABSTRACT: Using DFT-based computational chemistry calculations (ωB97XD/def2-tzvp//ωB97XD/def2-svp/svpfit + ZPE(ωB97XD/def2-svp/svpfit)), binding energies of noble gases encapsulated in a series of dodecahedrane molecules (general formula: X₂₀H₂₀ where X = C, Si, Ge, Sn and Pb, and X₂₀ where X = N, P, As, Sb and Bi) were calculated to learn about the noble gas selectivity. Based on calculated binding energies, the Sn₂₀H₂₀ cage can best accommodate noble gases with a medium size radius (Ar and Kr), while the Pb₂₀H₂₀ dodecahedrane cage is best suited for noble gases with the larger radii (Xe and Rn). On the other hand, from the elements of the V main group of the periodic table, the Bi₂₀ cage has shown the best resu

SUBMITTER: Weinert C 

PROVIDER: S-EPMC10420277 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature