Encapsulated actinides predicted to fulfill 32-electron rule

Jean-Pierre Dognon, Carine Clavaguéra, and Pekka Pyykkö have predicted a new class of compounds that fulfill the 32-electron rule. In a recent Chemical Science paper, highlighted in Nature Chemistry, they have studied the properties of [U@Si20]6- and its isoelectronic post-U analogues. This third set of compounds to exemplify the filling of a complete 7s, 7p, 6d, and 5f shell for a total of 32 electrons, follows the Pu@Pb12 and U@C28 isoelectronics series previously higlighted. The bonding details in these complexes were analyzed with various tools (EDA, AIM, pDOS, …).

Left: One of the degenerate HOMOs of [U@Si20]6- cluster. Right: partial density of states (pDOS) for U(5d) and U(6f) orbitals.

chemical analysis, TDDFT, ZORA

J.-P. Dognon, C. Clavaguéra and P. Pyykkö, A new, centered 32-electron system: the predicted [U@Si20]6--like isoelectronic series Chem. Sci., 3, 2843 (2012)

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