Unusual quadruple bonds featuring collective interaction-type σ bonds between first octal-row atoms in the alkaline-earth compounds AeOLi₂ (Ae = Be-Ba).

ABSTRACT: Quantum chemical calculations are reported for the complexes of alkaline earth metals AeOLi₂ (Ae = Be-Ba) at the BP86-D3(BJ)/def2-QZVPP and CCSD(T)/def2-QZVPPQZVPP levels. The nature of the Ae-OLi₂ bond has been analyzed with a variety of methods. The AeOLi₂ molecules exhibit an unprecedented σ donor bond Ae→OLi₂ where the (n)s² lone-pair electrons of the Ae atom are donated to vacant O-Li₂ antibonding orbitals having the largest coefficient at lithium. This is a covalent bond where the accumulation of the associated electronic charge is located at two positions above and below the Ae-OLi₂ axis. The bifurcated component of orbital interactions is structurally related to the recently proposed collective bond

SUBMITTER: Cui LJ 

PROVIDER: S-EPMC11337084 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature