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Are beryllium-containing biphenyl derivatives efficient anion sponges?
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för organisk kemi.
Vise andre og tillknytning
Rekke forfattare: 62018 (engelsk)Inngår i: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 24, nr 1, artikkel-id 16Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The structures and stabilities of 2,2'-diBeX-1,1'-biphenyl (X = H, F, Cl, CN) derivatives and their affinities for F-, Cl-, and CN- were theoretically investigated using a B3LYP/6-311 + G(3df, 2p)//B3LYP/6-31 + G(d,p) model. The results obtained show that the 2,2'-diBeX-1,1'-biphenyl derivatives (X = H, F, Cl, CN) exhibit very high F-, Cl-, and CN- affinities, albeit lower than those reported before for their 1,8-diBeX-naphthalene analogs, in spite of the fact that the biphenyl derivatives are more flexible than their naphthalene counterparts. Nevertheless, some of the biphenyl derivatives investigated are predicted to have anion affinities larger than those measured for SbF5, which is considered one of the strongest anion capturers. Therefore, although weaker than their naphthalene analogs, the 2,2'-diBeX-1,1'-biphenyl derivatives can still be considered powerful anion sponges. This study supports the idea that compounds containing -BeX groups in chelating positions behave as anion sponges due to the electron-deficient nature and consequently high intrinsic Lewis acidity of these groups.

sted, utgiver, år, opplag, sider
2018. Vol. 24, nr 1, artikkel-id 16
Emneord [en]
Anion sponges, Be-containing biphenyl derivatives, Density functional theory
HSV kategori
Identifikatorer
URN: urn:nbn:se:su:diva-152573DOI: 10.1007/s00894-017-3551-1ISI: 000422667900029OAI: oai:DiVA.org:su-152573DiVA, id: diva2:1181393
Tilgjengelig fra: 2018-02-08 Laget: 2018-02-08 Sist oppdatert: 2018-02-08bibliografisk kontrollert

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