T. N. Gribanova, R. M. Minyaev, V. I. Minkin, “BeO analogues of annulated cyclooctatetraene and cyclodecapentaene as new inorganic species with unusual multiple hypervalent O∙∙∙O interactions”, Mendeleev Commun., 2024, Volume 34, Issue 6,Pages <nobr>798

Communications

BeO analogues of annulated cyclooctatetraene and cyclodecapentaene as new inorganic species with unusual multiple hypervalent O∙∙∙O interactions

T. N. Gribanova, R. M. Minyaev, V. I. Minkin

Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Abstract: Density functional theory calculations at the level of B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) predict stability of the BeO analogues of annulated cyclooctatetraene and cyclodecapentaene, Be_nO_nH_n (n = 8, 10), which uniquely feature the presence of multiple hypervalent diagonal O∙∙∙O interactions within the four-membered rings.

Keywords: beryllium oxide, BeO-based nanostructures, annulated cyclooctatetraene derivatives, hypervalent interaction, hyper- bonding, hypercoordination, oxygen–oxygen interactions, non-classical systems, planar tetracoordinated oxygen, inorganic building block.

Language: English

DOI: 10.1016/j.mencom.2024.10.010

	*Supplementary materials:*
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