Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of C₁₂H₁₂M (M = Ti-Ni).

ABSTRACT: Ring size effects on geometries and electronic structures were investigated for the (C _n H _n )M(C _m H _m ) (n = 4, 5, or 6; m = 8, 7, or 6; m + n = 12; M = Ti-Ni) systems using density functional theory. The lowest-energy C₁₂H₁₂M structures for the early transition metals titanium, vanadium, and chromium are the experimentally known singlet (η⁵-C₅H₅)Ti(η⁷-C₇H₇), doublet (η⁵-C₅H₅)V(η⁷-C₇H₇), and singlet (η⁶-C₆H₆)₂Cr, respectively. The likewise experimentally known singlet (η⁶-C₆

SUBMITTER: Li H 

PROVIDER: S-EPMC11632761 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature