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http://hdl.handle.net/10261/65491
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.contributor.author | Limbach, Hans-Heinrich | - |
dc.contributor.author | Shenderovich, I. G. | - |
dc.contributor.author | Winkler, T. | - |
dc.date.accessioned | 2013-01-30T14:50:48Z | - |
dc.date.available | 2013-01-30T14:50:48Z | - |
dc.date.issued | 2009 | - |
dc.identifier | doi: 10.1002/mrc.2433 | - |
dc.identifier | issn: 0749-1581 | - |
dc.identifier | e-issn: 1097-458X | - |
dc.identifier.citation | Magnetic Resonance in Chemistry 47: 585- 592 (2009) | - |
dc.identifier.uri | http://hdl.handle.net/10261/65491 | - |
dc.description.abstract | In 1975 a large number of coupling constants were measured in 2-fluorobenzamide labeled with 15N. Some of them were assigned to couplings through intramolecular N-H- • F hydrogen bonds (HBs). These couplings change dramatically when CDCl3 is replaced by DMSO-d6. In this theoretical paper we provide density functional theory (DFT) calculations that justify the existence of a weak HB in the absence of solvent, while solvents that act as HB acceptors break down the intramolecular hydrogen bond (IMHB) of 2-fluorobenzamide. Atoms in molecules (AIM) analyses and Steiner-Limbach plots were used to analyze the structure of the compounds. © 2009 John Wiley & Sons, Ltd. | - |
dc.language.iso | eng | - |
dc.publisher | John Wiley & Sons | - |
dc.rights | closedAccess | - |
dc.title | A DFT and AIM analysis of the spin -spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1002/mrc.2433 | - |
dc.date.updated | 2013-01-30T14:50:48Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | none | - |
item.openairetype | artículo | - |
item.fulltext | No Fulltext | - |
item.languageiso639-1 | en | - |
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accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
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