{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"submitter":["Cui LJ"],"funding":["Fundamental Research Funds for the Central Universities","National Natural Science Foundation of China"],"pubmed_abstract":["Quantum chemical calculations are reported for the complexes of alkaline earth metals AeOLi<sub>2</sub> (Ae = Be-Ba) at the BP86-D3(BJ)/def2-QZVPP and CCSD(T)/def2-QZVPPQZVPP levels. The nature of the Ae-OLi<sub>2</sub> bond has been analyzed with a variety of methods. The AeOLi<sub>2</sub> molecules exhibit an unprecedented σ donor bond Ae→OLi<sub>2</sub> where the (<i>n</i>)s<sup>2</sup> lone-pair electrons of the Ae atom are donated to vacant O-Li<sub>2</sub> 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-OLi<sub>2</sub> axis. The bifurcated component of orbital interactions is structurally related to the recently proposed collective bond"],"journal":["Chemical science"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11337084"],"repository":["biostudies-literature"],"pubmed_title":["Unusual quadruple bonds featuring collective interaction-type σ bonds between first octal-row atoms in the alkaline-earth compounds AeOLi<sub>2</sub> (Ae = Be-Ba)."],"pmcid":["PMC11337084"],"funding_grant_id":["12374255"],"pubmed_authors":["Cui LJ","Cui ZH","Pan S","Frenking G","Liu YQ"],"additional_accession":[]},"is_claimable":false,"name":"Unusual quadruple bonds featuring collective interaction-type σ bonds between first octal-row atoms in the alkaline-earth compounds AeOLi<sub>2</sub> (Ae = Be-Ba).","description":"Quantum chemical calculations are reported for the complexes of alkaline earth metals AeOLi<sub>2</sub> (Ae = Be-Ba) at the BP86-D3(BJ)/def2-QZVPP and CCSD(T)/def2-QZVPPQZVPP levels. The nature of the Ae-OLi<sub>2</sub> bond has been analyzed with a variety of methods. The AeOLi<sub>2</sub> molecules exhibit an unprecedented σ donor bond Ae→OLi<sub>2</sub> where the (<i>n</i>)s<sup>2</sup> lone-pair electrons of the Ae atom are donated to vacant O-Li<sub>2</sub> 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-OLi<sub>2</sub> axis. The bifurcated component of orbital interactions is structurally related to the recently proposed collective bond","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jul","modification":"2025-04-21T22:17:55.458Z","creation":"2025-04-05T18:41:53.179Z"},"accession":"S-EPMC11337084","cross_references":{"pubmed":["39176245"],"doi":["10.1039/d4sc01979b"]}}