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Interplay between Beryllium Bonds and Anion-? Interactions in BeR2:C6X6:Y- Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br).

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.

SUBMITTER: Marin-Luna M

PROVIDER: S-EPMC6272305 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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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).

Marín-Luna Marta M Alkorta Ibon I Elguero José J Mó Otilia O Yáñez Manuel M

Molecules (Basel, Switzerland) 20150529 6

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. ...[more]

PMID: 26035097

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