Modeling η5‐C5Me4SiMe3 with η3‐C3H5 for DFT study of a tetranuclear yttrium polyhydrido complex [(η5‐C5Me4SiMe3)YH2]4 |
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| Authors: | Yi Luo Zhaomin Hou |
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| Institution: | 1. Organometallic Chemistry Laboratory, Institute of Physical and Chemical Research (RIKEN), Hirosawa 2‐1, Wako, Saitama 351‐0198, JapanOrganometallic Chemistry Laboratory, Institute of Physical and Chemical Research (RIKEN), Hirosawa 2‐1, Wako, Saitama 351‐0198, Japan;2. Organometallic Chemistry Laboratory, Institute of Physical and Chemical Research (RIKEN), Hirosawa 2‐1, Wako, Saitama 351‐0198, Japan;3. PRESTO, Japan Science and Technology Agency (JST)Organometallic Chemistry Laboratory, Institute of Physical and Chemical Research (RIKEN), Hirosawa 2‐1, Wako, Saitama 351‐0198, Japan |
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| Abstract: | π‐Allyl (η3‐C3H5), a four‐electron donor, was used as a ligand model to replace η5‐C5Me4SiMe3 in DFT calculations on the tetranuclear yttrium polyhydrido complex (η5‐C5Me4SiMe3)4Y4H8 containing a Y4H8 tetrahedral core structure, which may separate the four π‐allyl groups and hence suppress the allyl ligand coupling during the computation. In terms of the calculated core geometry, isomerization energy barrier, charge population, and frontier orbital features of the complex, the η3‐C3H5 ligand model is comparable to η5‐C5H5. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | modeling π ‐allyl ligand DFT yttrium polyhydride complex rare earth |
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