Metal-metal multiple bonds with “half-bond” components in paramagnetic organometallics of f-block metals: Cyclopentadienyluranium carbonyls as molecular relatives of diuranium

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• 作者：Ciprian Coşar^a ; Amr A.A. Attia^b ; ^c ; Alexandru Lupan^c ; ^{alupan@chem.ubbcluj.ro} ; R. Bruce King^d ; ^{rbking@chem.uga.edu}
• 关键词：Uranium ; Cyclopentadienylmetal carbonyls ; Metal-metal bonding ; Half-bonds ; Density functional theory
• 刊名：Journal of Organometallic Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：827
• 期：Complete
• 页码：105-111
• 全文大小：920 K
• 卷排序：827

文摘

The structures and energetics of Cp2U2(CO)n (n = 2, 3, 4, 5) have been investigated by density functional theory. The low-energy Cp2U2(CO)n (n = 2, 3, 4) structures contain two to four bridging η2-μ-CO groups. Low-energy Cp2U2(CO)n (n = 2, 3) structures have formal UU triple bonds. No examples of CO coupling to form μ-C2O2 ligands are found in the Cp2U2(CO)n derivatives. UU multiple bonds with multiple single-electron half-bond components are found in triplet and quintet Cp2U2(CO)n structures.