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)
Entity
UAM. Departamento de QuímicaPublisher
MDPI AGDate
2015-06-01Citation
10.3390/molecules20069961
Molecules 20.6 (2015): 9961-9976
ISSN
1420-3049 (print)DOI
10.3390/molecules20069961Funded by
This work has been partially supported by the Ministerio de Economía y Competitividad (Projects No. CTQ2012-35513-C02 and CTQ2013-43698-P), the Project FOTOCARBON, Ref.: S2013/MIT-2841 of the Comunidad Autónoma de Madrid, and by the CMST COST Action CM1204. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM is also acknowledgedProject
Gobierno de España. CTQ2012-35513-C02; Gobierno de España. CTQ2013-43698-P; Comunidad de Madrid. S2013/MIT-2841/PHOTOCARBONEditor's Version
http://dx.doi.org/10.3390/molecules20069961Subjects
Beryllium-π interactions; Anion-π interactions; Ab initio calculations; Cooperativity; QuímicaRights
© 2015 by the authorsAbstract
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
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Google Scholar:Marín-Luna, M.
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Alkorta, Ibon
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Elguero, José
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Mo Romero, Otilia
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Yáñez Montero, Manuel
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