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

IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Mendeleev Communications Pub Date : 2024-11-01 DOI:10.1016/j.mencom.2024.10.010
Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin
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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, BenOnHn (n = 8, 10), which uniquely feature the presence of multiple hypervalent diagonal O∙∙∙O interactions within the four-membered rings.

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环状环四烯和环十戊烯的BeO类似物作为新的无机物质具有不寻常的多重高价O∙∙O相互作用
在B3LYP/6-311+G(df,p)和wB97XD/6-311+G(df,p)水平上的密度泛函理论计算预测了环状环四烯和环十烯的BeO类似物BenOnHn (n = 8,10)的稳定性,其独特特征是在四元环内存在多个高价对角线O∙∙O相互作用。
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来源期刊
Mendeleev Communications
Mendeleev Communications 化学-化学综合
CiteScore
3.00
自引率
21.10%
发文量
226
审稿时长
4-8 weeks
期刊介绍: Mendeleev Communications is the journal of the Russian Academy of Sciences, launched jointly by the Academy of Sciences of the USSR and the Royal Society of Chemistry (United Kingdom) in 1991. Starting from 1st January 2007, Elsevier is the new publishing partner of Mendeleev Communications. Mendeleev Communications publishes short communications in chemistry. The journal primarily features papers from the Russian Federation and the other states of the former USSR. However, it also includes papers by authors from other parts of the world. Mendeleev Communications is not a translated journal, but instead is published directly in English. The International Editorial Board is composed of eminent scientists who provide advice on refereeing policy.
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Editorial Board Towards machine learning prediction of the fluorescent protein absorption spectra On evaluating the possibility of synthesizing virtually designed polymers Molecular dynamics simulation of the formation of carbon structures during carbon vapor deposition on Ni substrate BeO analogues of annulated cyclooctatetraene and cyclodecapentaene as new inorganic species with unusual multiple hypervalent O∙∙∙O interactions
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