Computational Insights into Uranium Complexes Supported by Redox-Active 伪-Diimine Ligands

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• 作者：Giovanni Li Manni ; Justin R. Walensky ; Steven J. Kraft ; William P. Forrest ; Lisa M. P茅rez ; Michael B. Hall ; Laura Gagliardi ; Suzanne C. Bart
• 刊名：Inorganic Chemistry
• 出版年：2012
• 出版时间：February 20, 2012
• 年：2012
• 卷：51
• 期：4
• 页码：2058-2064
• 全文大小：381K
• 年卷期：v.51,no.4(February 20, 2012)
• ISSN：1520-510X

文摘

The electronic structures of two uranium compounds supported by redox-active 伪-diimine ligands, (p>Mesp>DABp>Mep>)₂U(THF) (1) and Cp₂U(p>Mesp>DABp>Mep>) (2) (p>Mesp>DABp>Mep> = [ArN鈺怌(Me)C(Me)鈺怤Ar]; Ar = 2,4,6-trimethylphenyl (Mes)), have been investigated using both density functional theory and multiconfigurational self-consistent field methods. Results from these studies have established that both uranium centers are tetravalent, that the ligands are reduced by two electrons, and that the ground states of these molecules are triplets. Energetically low-lying singlet states are accessible, and some transitions to these states are visible in the electronic absorption spectrum.