Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands
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https://figshare.com/articles/dataset/Computational_Insights_into_Uranium_Complexes_Supported_by_Redox_Active_Diimine_Ligands/2548801
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资源简介：
The electronic structures of two uranium compounds supported
by
redox-active α-diimine ligands, (MesDABMe)2U(THF) (1) and Cp2U(MesDABMe) (2) (MesDABMe = [ArNC(Me)C(Me)NAr]; 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.
创建时间：
2012-02-20
