The structures and chemical bond in complexes containing subvalent silylone of group 13 diyl W(CO) 5 -Si(XCp*) 2 (W5-SiX) with X = B -Tl using energy decomposition analysis (EDA) method combined with natural orbitals for chemical valence (NOCV) theory have been examined with gradient-corrected DFT at the level BP86/TZ2P+. The calculated equilibrium structures of complexes exhibited that the Si(XCp*) 2 ligands are bonded in a tilted orientation to the metal fragment W(CO) 5 . The EDA-NOCV results indicated that the Si(XCp*) 2 ligands in the complexes are mainly strong and weak π-donors. The trend of the W-Si bond strength resulted from the increase in the ligand-metal donation (CO) 5 WSi(XCp*) 2 . The silylone complexes in this study are suitable targets for synthesis.
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