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Abstract 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… Click to show full abstract
Abstract 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 Mo Si bond strength in complexes comes from the increase of (CO)5Mo ← Si(XCp∗)2 donation and the increase of the electrostatic interaction ΔEelstat.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2018
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