Insight into Spodium-π Bonding Characteristics of the MX₂⋯π (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes-A Theoretical Study.

ABSTRACT: The spodium-π bonding between MX₂ (M = Zn, Cd, and Hg; X = Cl, Br, and I) acting as a Lewis acid, and C₂H₂/C₂H₄ acting as a Lewis base was studied by ab initio calculations. Two types of structures of cross (T) and parallel (P) forms are obtained. For the T form, the X-M-X axis adopts a cross configuration with the molecular axis of C≡C or C=C, but both of them are parallel in the P form. NCI, AIM, and electron density shifts analyses further, indicating that the spodium-π bonding exists in the binary complexes. Spodium-π bonding exhibits a partially covalent nature characterized with a negative energy density and large interaction energy. With the increase of electronegativity of the substituents on the Lew

SUBMITTER: Gao M 

PROVIDER: S-EPMC9101229 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature