Alkyne dichotomy and hydrogen migration in binuclear cyclopentadienylmetal alkyne complexes.

ABSTRACT: The structures and energetics of the binuclear cyclopentadienylmetal alkyne systems Cp₂M₂C₂R₂ (M = Ni, Co, Fe; R = Me and NMe₂) have been investigated using density functional theory. For the Cp₂M₂C₂(NMe₂)₂ (M = Ni, Co, Fe) systems the relative energies of isomeric tetrahedrane Cp₂M₂(alkyne) structures having intact alkyne ligands and alkyne dichotomy structures Cp₂M₂(CNMe₂)₂ in which the C[triple bond, length as m-dash]C triple bond of the alkyne has broken completely to give separate Me₂NC units depending on the central metal atoms. For the nickel system Cp₂Ni₂C₂(NMe

SUBMITTER: Li H 

PROVIDER: S-EPMC11848250 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature