Abstract
The stability of the end-on and side-on complexes of acetonitrile with HCo(L)3 [L = CO, PH3, PPh3, PMe3, 1,2-bis(dimethyl)phosphinoethane (dmpe), N-heterocyclic carbene (NHC)] has been computed at the B3LYP density functional level of theory. It is found that the most common end-on coordination mode of nitriles to transition metals can be changed into the side-on coordination via reasonable ligand tailoring. The dmpe- and NHC-modified catalyst, HCo(dmpe)(NHC), prefers the side-on complex over the end-on complex of acetonitrile by 1.1 kcal/mol in free energy. The driving force for this conversion is addressed.
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