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Open AccessArticle

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