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)
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 comp...
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MDPI AG
2015-05-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/20/6/9961 |
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doaj-71079d5e551d413baf820cc11e819c5a2020-11-25T02:27:14ZengMDPI AGMolecules1420-30492015-05-012069961997610.3390/molecules20069961molecules20069961Interplay 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)Marta Marín-Luna0Ibon Alkorta1José Elguero2Otilia Mó3Manuel Yáñez4Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, SpainInstituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, SpainInstituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, SpainDepartamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, SpainDepartamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, SpainA 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.http://www.mdpi.com/1420-3049/20/6/9961beryllium-π interactionsanion-π interactionsab initio calculationscooperativity |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Marta Marín-Luna Ibon Alkorta José Elguero Otilia Mó Manuel Yáñez |
| spellingShingle |
Marta Marín-Luna Ibon Alkorta José Elguero Otilia Mó Manuel Yáñez 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 beryllium-π interactions anion-π interactions ab initio calculations cooperativity |
| author_facet |
Marta Marín-Luna Ibon Alkorta José Elguero Otilia Mó Manuel Yáñez |
| author_sort |
Marta Marín-Luna |
| title |
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) |
| title_short |
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) |
| title_full |
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) |
| title_fullStr |
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) |
| title_full_unstemmed |
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) |
| title_sort |
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) |
| publisher |
MDPI AG |
| series |
Molecules |
| issn |
1420-3049 |
| publishDate |
2015-05-01 |
| description |
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. |
| topic |
beryllium-π interactions anion-π interactions ab initio calculations cooperativity |
| url |
http://www.mdpi.com/1420-3049/20/6/9961 |
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