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Molecules 2015, 20(6), 9961-9976; doi:10.3390/molecules20069961

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)

1
Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, Spain
2
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Antonio Frontera
Received: 22 April 2015 / Revised: 23 May 2015 / Accepted: 26 May 2015 / Published: 29 May 2015
(This article belongs to the Special Issue Noncovalent pi-Interactions)
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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. View Full-Text
Keywords: beryllium-π interactions; anion-π interactions; ab initio calculations; cooperativity beryllium-π interactions; anion-π interactions; ab initio calculations; cooperativity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Marín-Luna, M.; Alkorta, I.; Elguero, J.; Mó, O.; Yáñez, M. 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). Molecules 2015, 20, 9961-9976.

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