| Autor: |
Loan, Huynh Thi Phuong, Son, Phung Tan, Van Duc, Hoang, Quang, Duong Tuan, Van Tat, Pham, Hiep, Dang Tan, Nhung, Nguyen Thi Ai |
| Zdroj: |
Vietnam Journal of Chemistry; December 2018, Vol. 56 Issue: 6 p742-750, 9p |
| Abstrakt: |
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*)2ligands are bonded in a tilted orientation to the metal fragment W(CO)5. The EDA‐NOCV results indicated that the Si(XCp*)2ligands in the complexes are mainly strong σ‐ and weak π‐donors. The trend of the W‐Si bond strength resulted from the increase in the ligand‐metal donation (CO)5W ← Si(XCp*)2. The silylone complexes in this study are suitable targets for synthesis. |
| Databáze: |
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