A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+).

J.-P. Dognon (1) , Carine Clavaguéra (2) , Pekka Pyykkö (2, 3)

1 SCM - Service de Chimie Moléculaire
2 DCMR - Laboratoire des mécanismes réactionnels
3 Department of Chemistry

The spectroscopic and thermodynamic properties of the molecules M@C28 (M = Ce, Th, Pa+, U2+, Pu4+) are calculated using density functional theory. The systems have considerable energetic stability. It is shown that the actinide cases can be classified as "32-electron" systems, using the bonding s-, p-, d-, and f-type orbitals of the central metal. The rest of the valence molecular orbitals have purely carbon character.

Domains: Theoretical and/or physical chemistry

J.-P. Dognon, Carine Clavaguéra, Pekka Pyykkö. A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+).. Journal of the American Chemical Society, 2009, 131 (1), pp.238-243. ⟨10.1021/ja806811p⟩. ⟨hal-00904650⟩