Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/191177
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 | Marín-Luna, Marta | - |
dc.contributor.author | Claramunt, Rosa M. | - |
dc.contributor.author | Nieto, Carla I. | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.contributor.author | Reviriego, Felipe | - |
dc.date.accessioned | 2019-09-20T11:33:56Z | - |
dc.date.available | 2019-09-20T11:33:56Z | - |
dc.date.issued | 2019 | - |
dc.identifier | doi: 10.1002/mrc.4824 | - |
dc.identifier | issn: 0749-1581 | - |
dc.identifier | e-issn: 1097-458X | - |
dc.identifier.citation | Magnetic Resonance in Chemistry 57: 275-284 (2019) | - |
dc.identifier.uri | http://hdl.handle.net/10261/191177 | - |
dc.description.abstract | The NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15N and 13C nuclei have been studied. Statistical analysis of the computed 13C and 15N chemical shifts indicates that the GIPAW chemical shifts reproduce with a high degree of accuracy those experimentally reported. This methodology can be used to identify other polymorphic crystal structures. | - |
dc.description.sponsorship | This work was carried out with financial support from the Ministerio de Economia, Industria y Competitividad (Projects CTQ2014‐56833R and CTQ2015‐63997‐C2‐2‐P) and Comunidad Autónoma de Madrid (S2013/MIT2841, Fotocarbon). Thanks are also given to the CTI (CSIC) for their continued computational support. | - |
dc.publisher | John Wiley & Sons | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-56833-R | - |
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.subject | Azoles | - |
dc.subject | Benzazoles | - |
dc.subject | NMR | - |
dc.subject | GIPAW | - |
dc.subject | Solid state | - |
dc.subject | Polymorphism | - |
dc.subject | Tautomerism | - |
dc.title | A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1002/mrc.4824 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1002/mrc.4824 | - |
dc.date.updated | 2019-09-20T11:33:57Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Comunidad de Madrid | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/100012818 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | No Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | artículo | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | none | - |
Aparece en las colecciones: | (ICTP) Artículos (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
9
checked on 24-abr-2024
WEB OF SCIENCETM
Citations
8
checked on 27-feb-2024
Page view(s)
186
checked on 23-abr-2024
Download(s)
30
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.