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Selective Noble Gas Inclusion in Pentagon-Dodecahedral X 20 -Cages †

Affiliation
Fakultät Angewandte Mathematik, Physik und Allgemeinwissenschaften, Technische Hochschule Nuremberg Georg Simon Ohm, Keßlerplatz 12, 90489 Nuremberg, Germany
Weinert, Christopher;
Affiliation
Department of Chemistry, Faculty of Science, University of Kragujevac, Radoja Domanovića 12, P.O. Box 60, 34000 Kragujevac, Serbia
Ćoćić, Dušan;
ORCID
0000-0003-1370-3875
Affiliation
Fakultät Angewandte Mathematik, Physik und Allgemeinwissenschaften, Technische Hochschule Nuremberg Georg Simon Ohm, Keßlerplatz 12, 90489 Nuremberg, Germany
Puchta, Ralph;
ORCID
0000-0003-4271-0118
Affiliation
Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Egerlandstr. 1, 91058 Erlangen, Germany
van Eldik, Rudi

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: X 20 H 20 where X = C, Si, Ge, Sn and Pb, and X 20 where X = N, P, As, Sb and Bi) were calculated to learn about the noble gas selectivity. Based on calculated binding energies, the Sn 20 H 20 cage can best accommodate noble gases with a medium size radius (Ar and Kr), while the Pb 20 H 20 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 Bi 20 cage has shown the best results to selectively encapsulate Ar and Kr, with the amounts of energy being released being −5.24 kcal/mol and −6.13 kcal/mol, respectively. By monitoring the geometric changes of all here-reported host cages upon encapsulating the noble gas guest, the host has shown minor to no flexibility, testifying to the high rigidity of the dodecahedrane structure which was further reflected in very high encapsulating energies.

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