Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)

A theoretical study of the beryllium bonds in BeR(2):C(6)X(6) (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 BeR(2):C(6)X(6):Y(−) (Y = Cl and Br) have been analyzed. Geometric, energetic and electronic aspect...

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Detalles Bibliográficos
Autores principales: Marín-Luna, Marta, Alkorta, Ibon, Elguero, José, Mó, Otilia, Yáñez, Manuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6272305/
https://www.ncbi.nlm.nih.gov/pubmed/26035097
http://dx.doi.org/10.3390/molecules20069961
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author Marín-Luna, Marta
Alkorta, Ibon
Elguero, José
Mó, Otilia
Yáñez, Manuel
author_facet Marín-Luna, Marta
Alkorta, Ibon
Elguero, José
Mó, Otilia
Yáñez, Manuel
author_sort Marín-Luna, Marta
collection PubMed
description A theoretical study of the beryllium bonds in BeR(2):C(6)X(6) (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 BeR(2):C(6)X(6):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.
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spelling pubmed-62723052018-12-31 Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br) Marín-Luna, Marta Alkorta, Ibon Elguero, José Mó, Otilia Yáñez, Manuel Molecules Article A theoretical study of the beryllium bonds in BeR(2):C(6)X(6) (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 BeR(2):C(6)X(6):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. MDPI 2015-05-29 /pmc/articles/PMC6272305/ /pubmed/26035097 http://dx.doi.org/10.3390/molecules20069961 Text en © 2015 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Marín-Luna, Marta
Alkorta, Ibon
Elguero, José
Mó, Otilia
Yáñez, Manuel
Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
title Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
title_full Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
title_fullStr Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
title_full_unstemmed Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
title_short Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
title_sort interplay between beryllium bonds and anion-π interactions in ber(2):c(6)x(6):y(−) complexes (r = h, f and cl, x = h and f, and y = cl and br)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6272305/
https://www.ncbi.nlm.nih.gov/pubmed/26035097
http://dx.doi.org/10.3390/molecules20069961
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