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Modeling η 5 ‐C 5 Me 4 SiMe 3 with η 3 ‐C 3 H 5 for DFT study of a tetranuclear yttrium polyhydrido complex [(η 5 ‐C 5 Me 4 SiMe 3 )YH 2 ] 4
Author(s) -
Luo Yi,
Hou Zhaomin
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21169
Subject(s) - isomerization , chemistry , ligand (biochemistry) , crystallography , yttrium , charge (physics) , molecular orbital , computational chemistry , stereochemistry , physics , molecule , biochemistry , receptor , organic chemistry , catalysis , oxide , quantum mechanics
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