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- W1991364327 abstract "Abstract π‐Allyl (η 3 ‐C 3 H 5 ), a four‐electron donor, was used as a ligand model to replace η 5 ‐C 5 Me 4 SiMe 3 in DFT calculations on the tetranuclear yttrium polyhydrido complex (η 5 ‐C 5 Me 4 SiMe 3 ) 4 Y 4 H 8 containing a Y 4 H 8 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 η 3 ‐C 3 H 5 ligand model is comparable to η 5 ‐C 5 H 5 . © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
- W1991364327 created "2016-06-24" @default.
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- W1991364327 date "2006-09-05" @default.
- W1991364327 modified "2023-10-14" @default.
- W1991364327 title "Modeling η<sup>5</sup> -C<sub>5</sub> Me<sub>4</sub> SiMe<sub>3</sub> with η<sup>3</sup> -C<sub>3</sub> H<sub>5</sub> for DFT study of a tetranuclear yttrium polyhydrido complex [(η<sup>5</sup> -C<sub>5</sub> Me<sub>4</sub> SiMe<sub>3</sub> )YH<sub>2</sub> ]<sub>4</sub>" @default.
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- W1991364327 doi "https://doi.org/10.1002/qua.21169" @default.
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