Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/169550
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 | Sánchez-Sanz, Goar | - |
dc.contributor.author | Trujillo, Cristina | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.date.accessioned | 2018-09-11T11:41:29Z | - |
dc.date.available | 2018-09-11T11:41:29Z | - |
dc.date.issued | 2017 | - |
dc.identifier | doi: 10.1039/c7cp03661b | - |
dc.identifier | issn: 1463-9076 | - |
dc.identifier | e-issn: 1463-9084 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 19: 20647-20656 (2017) | - |
dc.identifier.uri | http://hdl.handle.net/10261/169550 | - |
dc.description.abstract | A theoretical study of [X.X′.X′′]phosphatrane:Lewis acid complexes has been carried out in order to analyze how the in:out and out:out conformations can be modulated by the interaction with Lewis acids (LA). It has been found that in:out structures are more stable in larger systems i.e. in [4.4.3]:LA and [4.4.4]:LA than in [3.3.3]:LA and [4.3.3]:LA. The results obtained for the relative energies in conjunction with electron density properties showed that upon complexation, in:out conformers become more stable with the increasing acidity of the corresponding Lewis acid. In fact, the binding energies found for in:out complexes are larger than those obtained for out:out complexes. The complexes with the largest relative energy favoring the in:out structure correspond to those with charged Lewis acids, followed by the complexes with ClF. In all cases, the complexes are cooperative, reaching a maximum value of 168.5 kJ mol for the [4.3.3]:F complex. | - |
dc.description.sponsorship | Funding sources: This work was carried out with financial support from the Ministerio de Economia y Competitividad (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (S2013/MIT2841, Fotocarbon). Thanks are also given to the Irish Centre for High-End Computing (ICHEC), and CTI (CSIC) for their continued computational support | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2015-63997-C2-2-P | - |
dc.rights | closedAccess | - |
dc.title | Modulation of in:out and out:out conformations in [: X. X ′. X ′′] phosphatranes by Lewis acids | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c7cp03661b | - |
dc.date.updated | 2018-09-11T11:41:30Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Ministerio de Economía, Industria y Competitividad (España) | - |
dc.contributor.funder | Comunidad de Madrid | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/100012818 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100010198 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | No Fulltext | - |
item.grantfulltext | none | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
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 20-abr-2024
WEB OF SCIENCETM
Citations
3
checked on 22-feb-2024
Page view(s)
245
checked on 24-abr-2024
Download(s)
104
checked on 24-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.