Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/81407
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Solimannejad, Mohammad | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.date.accessioned | 2013-09-04T10:17:46Z | - |
dc.date.available | 2013-09-04T10:17:46Z | - |
dc.date.issued | 2006 | - |
dc.identifier | doi: 10.1021/jp062620d | - |
dc.identifier | issn: 1089-5639 | - |
dc.identifier.citation | The journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 110: 10817- 10821 (2006) | - |
dc.identifier.uri | http://hdl.handle.net/10261/81407 | - |
dc.description.abstract | An ab initio computational study of the properties of the neutral AH 2 radicals (A = B, Al, Ga) as hydrogen-bond (HB) acceptors, with H-X (X = F, Cl, Br, CN, and CCH) as HB donors, is carried out at the UMP2/ 6-311++G(2d,2p) level. Two different minima have been found for each of the 15 possible dimers. One structure corresponds to a single-electron hydrogen-bonded complex (SEHB), with the A atom acting as an HB acceptor. The second corresponds to a dihydrogen bond complex between one of the hydrogen atoms of AH 2 and the H-X molecule. Thus, all the atoms of the neutral AH 2 molecule can act as HB acceptors and none as donors. The stability of the SEHB complexes decreases as BH2 > AlH2 > GaH2, while for the dihydrogen-bonded complexes the order is AlH 2 > GaH2 > BH2. For the BH2 radical the SEHB complexes are stronger than the dihydrogen bonded ones, while the opposite is found for the AlH2 and GaH2 systems. Regarding the HB donors, the order found for the binding energy in the two types of complexes is H2A⋯HF > H2A⋯HCl > H2A⋯HBr > H2A⋯HCN > H 2A⋯HCCH. © 2006 American Chemical Society. | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.rights | closedAccess | - |
dc.title | Competition between nonclassical hydrogen-bonded acceptor sites in complexes of neutral AH2 radicals (A = B, Al, and Ga): A theoretical investigation | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/jp062620d | - |
dc.date.updated | 2013-09-04T10:17:47Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | none | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
item.languageiso639-1 | en | - |
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
28
checked on 21-abr-2024
WEB OF SCIENCETM
Citations
26
checked on 23-feb-2024
Page view(s)
316
checked on 23-abr-2024
Download(s)
85
checked on 23-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.