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Título: | Do nitrogen bases form chlorine-shared and ion-pair halogen bonds? |
Autor: | Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2011 | Editor: | Elsevier | Citación: | Chemical Physics Letters 508: 6- 9 (2011) | Resumen: | Ab initio calculations have been carried out to investigate the structures, binding energies, and spin-spin coupling constants of complexes with FCl as the Lewis acid and a series of sp, sp2, and sp3 hybridized nitrogen bases. These properties indicate that neutral complexes are stabilized by traditional F-Cl⋯N halogen bonds, although the chlorine-shared character of the bond is greater with sp2 and sp3 bases. Thus, these complexes are dramatically different from neutral complexes FCl:CNX with sp hybridized carbon bases, which exhibit traditional, chlorine-shared, and ion-pair halogen bonds. © 2011 Elsevier B.V. All rights reserved. | Versión del editor: | http://dx.doi.org/10.1016/j.cplett.2011.03.085 | URI: | http://hdl.handle.net/10261/64159 | DOI: | 10.1016/j.cplett.2011.03.085 | Identificadores: | doi: 10.1016/j.cplett.2011.03.085 issn: 0009-2614 |
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accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
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