Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/64198
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Modeling the allosteric effect: Modification of the tautomerism by intermolecular interactions and extension to molecular wires |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2011 | Editor: | Kluwer Academic Publishers | Citación: | Structural Chemistry 22: 707- 715 (2011) | Resumen: | B3LYP/6-31G(d) and B3LYP/6-311++ G(d,p) calculations were carried out on quinolone and its four azaderivatives (15 tautomers), five wire models (10 tautomers) for proton transfer formed of anthracenol and azaacridines and the corresponding five crown ethers (ten tautomers) in the anthracenol part. The wires are formed by four carbon atoms existing either as cumulenes (pentaene) or polyynes (diyne). On these structures the effect of hydrogen bonds with HF as hydrogen bond donor, protonation on the aza N atoms and coordination with Li + on the same positions were studied. The resulting energies were analyzed taking into account proximity effects. © Springer Science+Business Media, LLC 2011. | Versión del editor: | http://dx.doi.org/10.1007/s11224-011-9749-4 | URI: | http://hdl.handle.net/10261/64198 | DOI: | 10.1007/s11224-011-9749-4 | Identificadores: | doi: 10.1007/s11224-011-9749-4 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
3
checked on 15-abr-2024
WEB OF SCIENCETM
Citations
3
checked on 26-feb-2024
Page view(s)
294
checked on 17-abr-2024
Download(s)
111
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.