Insights into the Fluxional Processes of Monomethylcyclohexenyl Manganese Tricarbonyl.

ABSTRACT: Multiple fluxional processes of 6-monomethylcyclohexenylmanganese tricarbonyl [(6-MeC₆H₈)Mn(CO)₃, complex 1] and 5-monomethylcyclohexenylmanganese tricarbonyl [(5-MeC₆H₈)Mn(CO)₃, complex 2] have been explored using density functional theory (DFT) computations. The contributions of four agostomers-1, 2, 3, and 4-to the (MeC₆H₈)Mn(CO)₃ exchange processes were revealed. The computational results demonstrated that the 1, 2-agostic isomerization only occurred via the η⁴-diene hydride transition state (TS-1-2, 14.0 kcal/mol), which is consistent with the experimentally proposed high-energy exchange process (16.0 kcal/mol). Excellent agreem

SUBMITTER: Liang G 

PROVIDER: S-EPMC10096699 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature