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

A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+,... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of the American Chemical Society Pubmed

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

Journal of the American Chemical Society , Volume 131 (1): 6 – Mar 23, 2009

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


Abstract

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.

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ISSN
0002-7863
DOI
10.1021/ja806811p
pmid
19055371

Abstract

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.

Journal

Journal of the American Chemical SocietyPubmed

Published: Mar 23, 2009

There are no references for this article.