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In-Depth Investigation of a Donor–Acceptor Interaction on the Heavy-Group-14@Group-13-Diyls in Transition-Metal Tetrylone Complexes: Structure, Bonding, and Property

Loan, Huynh Thi Phuong ; Bui, Thanh Q ; My, Tran Thi Ai ; Hai, Nguyen Thi Thanh ; Quang, Duong Tuan ; Tat, Pham Van ; Hiep, Dang Tan ; Trung, Nguyen Tien ; Quy, Phan Tu ; Nhung, Nguyen Thi Ai

ACS omega, 2020-08, Vol.5 (33), p.21271-21287 [Periódico revisado por pares]

American Chemical Society

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  • Título:
    In-Depth Investigation of a Donor–Acceptor Interaction on the Heavy-Group-14@Group-13-Diyls in Transition-Metal Tetrylone Complexes: Structure, Bonding, and Property
  • Autor: Loan, Huynh Thi Phuong ; Bui, Thanh Q ; My, Tran Thi Ai ; Hai, Nguyen Thi Thanh ; Quang, Duong Tuan ; Tat, Pham Van ; Hiep, Dang Tan ; Trung, Nguyen Tien ; Quy, Phan Tu ; Nhung, Nguyen Thi Ai
  • É parte de: ACS omega, 2020-08, Vol.5 (33), p.21271-21287
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Stabilization for tetrylone complexes, which carry ylidone(0) ligands [(CO)5W-X (YCp*)2] (X = Ge, Sn, Pb; Y = B–Tl), has become an active theoretical research because of their promising application. Structure, bonding, and quantum properties of the transition-metal donor–acceptor complexes were theoretically investigated at the level of theory BP86 with several types of basis sets including SVP, TZVPP, and TZ2P+. The optimized structures reveal that all ligands X (YCp*)2 are strongly bonded in tilted modes to the metal fragment W­(CO)5, and Cp* rings are mainly η5-bonded to atom X. DFT-based bonding analysis results in an implication that the stability of W–X bond strength primarily stems from the donation (CO)5W ← X­(YCp*)2 formed by both σ- and π-bondings and the electrostatic interaction ΔE elstat. The W–X bond possesses a considerable polarizability toward atom X, and analysis on its hybridization is either sp2-characteristic or mainly p-characteristic. EDA-NOCV-based results further imply that the ligands XY perform as significant σ-donors but minor π-donors. The visual simulations of NOCV pairs and the deformation densities assemble a comprehensive summary on different components of the chemical bond via σ- and π-types in the complexes. This work contributes to the literature as an in-depth overview on predicted molecular structures and quantum parameters of the complexes [(CO)5W-X­(YCp*)2] (X = Ge, Sn, Pb; Y = B–Tl), conducive to either further theoretical reference or extending experimental research.
  • Editor: American Chemical Society
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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