Mostrar el registro sencillo del ítem

dc.contributor.author
Alkorta, Ibon  
dc.contributor.author
Provasi, Patricio Federico  
dc.contributor.author
Aucar, Gustavo Adolfo  
dc.contributor.author
Elguero, José  
dc.date.available
2017-09-21T14:47:47Z  
dc.date.issued
2008-02  
dc.identifier.citation
Alkorta, Ibon; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Elguero, José; A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 46; 4; 2-2008; 356-361  
dc.identifier.issn
0749-1581  
dc.identifier.uri
http://hdl.handle.net/11336/24786  
dc.description.abstract
Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
John Wiley & Sons Ltd  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Nmr  
dc.subject
Soppa  
dc.subject
Hydrides  
dc.subject
Geminal Coupling Constants  
dc.subject.classification
Otras Ciencias Físicas  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2017-08-04T15:41:07Z  
dc.identifier.eissn
1097-458X  
dc.journal.volume
46  
dc.journal.number
4  
dc.journal.pagination
356-361  
dc.journal.pais
Reino Unido  
dc.description.fil
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España  
dc.description.fil
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España  
dc.journal.title
Magnetic Resonance in Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.2181/abstract  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/mrc.2181  

Archivos asociados
Thumbnail
 
Tamaño: 132.5Kb
Formato: PDF
.