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MDPI, Molecules, 6(20), p. 9961-9976, 2015

DOI: 10.3390/molecules20069961

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Interplay between beryllium bonds and anion-π interactions in BeR2:C6X6:Y. Complexes (R = H, F and Cl, X = H and F, and y = Cl and Br)

Journal article published in 2015 by Ibon Alkorta, Marta Marin-Luna, Jose Elguero, Otilia Mo ORCID, Manuel Yañez ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug′-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y− (Y = Cl and Br) have been analyzed. Geometric, energetic and electronic aspects of the complexes have been taken into account. All the parameters analyzed provide a clear indication of favorable cooperativity in both interactions observed, beryllium bond and aromatic ring:anion interaction.