Revisiting the origin of the bending in group 2 metallocenes AeCp₂ (Ae = Be-Ba).

ABSTRACT: Metallocenes are well-established compounds in organometallic chemistry, and can exhibit either a coplanar structure or a bent structure according to the nature of the metal center (E) and the cyclopentadienyl ligands (Cp). Herein, we re-examine the chemical bonding to underline the origins of the geometry and stability observed experimentally. To this end, we have analysed a series of group 2 metallocenes [Ae(C₅R₅)₂] (Ae = Be-Ba and R = H, Me, F, Cl, Br, and I) with a combination of computational methods, namely energy decomposition analysis (EDA), polarizability model (PM), and dispersion interaction densities (DIDs). Although the metal-ligand bonding nature is mainly an electrostatic interaction (65-78%), the covalent character is not negligible (33-22%)

SUBMITTER: Sergeieva T 

PROVIDER: S-EPMC10395002 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature