A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

dc.creatorAlkorta, Ibon
dc.creatorProvasi, Patricio Federico
dc.creatorAucar, Gustavo Adolfo
dc.creatorElguero, José
dc.date.accessioned2017-09-21T14:47:47Z
dc.date.accessioned2018-11-06T11:47:40Z
dc.date.available2017-09-21T14:47:47Z
dc.date.available2018-11-06T11:47:40Z
dc.date.created2017-09-21T14:47:47Z
dc.date.issued2008-02
dc.identifierAlkorta, 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.identifier0749-1581
dc.identifierhttp://hdl.handle.net/11336/24786
dc.identifier1097-458X
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1859612
dc.description.abstractSeveral 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.languageeng
dc.publisherJohn Wiley & Sons Ltd
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.2181/abstract
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/mrc.2181
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectNMR
dc.subjectSOPPA
dc.subjectHYDRIDES
dc.subjectGEMINAL COUPLING CONSTANTS
dc.titleA computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución