Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/66936
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: A computational case study |
Autor: | Rozas, Isabel; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2008 | Editor: | Kluwer Academic Publishers | Citación: | Structural Chemistry 19: 923- 933 (2008) | Resumen: | It is frequently said that hydrogen bonds (HBs) are enhanced by ionic interactions and in this article we intend to determine the degree at which this reinforcement happens. Considering our interest in the Guanidine(neutral)/ Guanidinium(cation) system and its particular nature, all the possible 1:1 complexes with the Chloride(anion)/Hydrochloric acid(neutral) system have been studied at different levels of computation (B3LYP with 6-31+G*and TZVP basis sets; MP2 with 6-31+G*, 6-311++G**and aug-cc-pVDZ basis sets; CBS-QB3 and G3MP2). The nature of these interactions established in all the systems and, when possible, at all the levels of computation used in this study, has been analyzed using Atoms in Molecules and Natural Bond Orbital methodologies. By examining the interaction energy, the electron density at the bond critical bonds, the atomic energy, the charge transfer, the orbital energy, and the deformation energy we can conclude that HBs are stronger when the ionic interaction is stronger. Thus, both interactions do not work in an independent manner but one reinforces the other to different degrees depending on the nature of the charges present. Several correlations with the interaction energy have been found and a partition of the contributions of both the HB and ionic forces to the total interactions is proposed. © 2008 Springer Science+Business Media, LLC. | Versión del editor: | http://dx.doi.org/10.1007/s11224-008-9377-9 | URI: | http://hdl.handle.net/10261/66936 | DOI: | 10.1007/s11224-008-9377-9 | Identificadores: | doi: 10.1007/s11224-008-9377-9 issn: 1040-0400 |
Aparece en las colecciones: | (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
29
checked on 12-abr-2024
WEB OF SCIENCETM
Citations
29
checked on 25-feb-2024
Page view(s)
347
checked on 17-abr-2024
Download(s)
102
checked on 17-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.