Theoretically predicted divalent silicon(0) compounds: Structures and chemical bonding of silylone in molybdenum pentacarbonyl complexes [Mo(CO)5-Si(XCp ∗)2] (X = B–Tl)

Publication date: 1 May 2018 Source:Computational and Theoretical Chemistry, Volume 1131 Author(s): Huynh Thi Phuong Loan, Hoang Van Duc, Duong Tuan Quang, Pham Van Tat, Dang Tan Hiep, Nguyen Thi Ai Nhung Quantum chemical calculations of structures and bonding in the transition metal complexes with silylone ligands [Mo(CO)5-Si(XCp∗)2] (Mo5-SiX) (X = B–Tl) are reported at the BP86 level of theory with various basis sets SVP, TZVPP, TZ2P + . The calculated equilibrium structures of complexes show that the silylone ligands Si(XCp∗)2 are bonded in a tilted orientation to the metal fragment Mo(CO)5 in Mo5-SiX. The bond dissociation energies (BDEs) increase from the weakest bonded boron complex, Mo5-SiB, to the strongest bonded thallium adduct, Mo5-SiTl. The bonding analysis suggests that the trend of the MoSi bond strength in complexes comes from the increase of (CO)5Mo ← Si(XCp∗)2 donation and the increase of the electrostatic interaction ΔEelstat . Graphical abstract

Source: Computational and Theoretical Chemistry - April 3, 2018 Category: Chemistry Source Type: research