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Browsing by Author Elguero, José

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closedAccessaccesoRestringido.pdf.jpg2008A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridinesCapriati, V.; Florio, S.; Luisi, R.; Musio, B.; Alkorta, Ibon CSIC ORCID; Blanco, Fernando; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2008A computational study of2 JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periodsAlkorta, Ibon CSIC ORCID; Provasi, Patricio F.; Aucar, G. A.; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2014A computational study on 3-azonia-,3-phosphonia-, and 3-arsoniaspiro [2.2] pentanes and related three-membered heterocyclesTrujillo, Cristina; Sánchez-Sanz, Goar; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2016A computational study on [(PH2X)2]·+ homodimers involving intermolecular two-center three-electron bondsMarín-Luna, Marta; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2020A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-BondsAzofra, Luis Miguel; Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2009A DFT and AIM analysis of the spin -spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compoundsAlkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID; Limbach, H. -H.; Shenderovich, I. G.; Winkler, T.artículo
closedAccessaccesoRestringido.pdf.jpg2006A DFT study of the geometric, magnetic NMR chemical shifts and optical rotation properties of Tröger's basesPardo, C.; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2013A facile method to determine the absolute structure of achiral molecules: Supramolecular-tilt structuresTejedor, Rosa M. CSIC ORCID; Uriel, Santiago CSIC; Graus, Sara; Sierra, Teresa CSIC ORCID; Claramunt, Rosa M.; López, Concepción; Pérez-Torralba, Marta; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID; Serrano, José Luis CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2020A GIPAW versus GIAO-ZORA-SO study of 13C and 15N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivativesMarín-Luna, Marta; Claramunt, Rosa M.; López, Cocepción; Pérez-Torralba, Marta; Sanz, Dionisia; Reviriego, Felipe CSIC ORCID; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2018A LFER analysis of the singlet-triplet gap in a series of sixty-six carbenesAlkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2008A molecular balance to measure the strength of N-H⋯π hydrogen bonds based on the tautomeric equilibria of C-benzylphenyl substituted NH-pyrazolesCornago, Pilar; Claramunt, Rosa M.; Bouissane, L.; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2007A multinuclear magnetic resonance study in solution and in the solid state of molybdenum dihydrobispyrazolylborates complexesTrofimenko, Swiatoslaw; Claramunt, Rosa M.; Santa Maria, M. D.; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2015A multinuclear magnetic resonance study of fluoro derivatives of hydroxybenzaldehydesSanz, Dionisia; Nieto, Carla; Claramunt, Rosa M.; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccess1998A multinuclear NMR study (H-1, C-13, N-15) OF 1-monosubstituted pyrazolesClaramunt, Rosa M.; Sanz, D. CSIC ; Santa Maria, M. D.; Jiménez, J. A.; Jimeno, M. Luisa CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2016A proof of concept: 2-pyrazolines (4,5-dihydro-1H-pyrazoles) can be used as organocatalysts via iminium activationRodrigo, Eduardo; Cid, M. Belén; Roussel, Christian; Vanthuyne, Nicolas; Reviriego, Felipe CSIC ORCID; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2020A relative energy gradient (REG) study of the nitrogen inversion in N-substituted aziridinesAlkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID; Popelier, Paul L. A.artículo
closedAccessaccesoRestringido.pdf.jpg2013A review of recent progress (2002-2012) on the biological activitiesof pyrazolesPérez-Fernández, Ruth CSIC ORCID ; Goya, Pilar CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2008A review with comprehensive data on experimental indirect scalar NMR spin-spin coupling constants across hydrogen bondsAlkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID; Denisov, G. S.artículo
closedAccessaccesoRestringido.pdf.jpg2013A silver complex of chloroquine: Synthesis, characterization and structural propertiesDávalos, J.Z. CSIC ORCID ; González, Javier; Guerrero, Andrés CSIC; Valderrama-Negrón, Ana C.; Aguirre Méndez, Larry D.; Claramunt, Rosa M.; Santa María, Dolores; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2010A SOPPA theoretical study of the spin-spin coupling constants of all fluorobenzenes C6HnF6-n (n = 0-5)Alkorta, Ibon CSIC ORCID; Blanco, C.; Elguero, José CSIC ORCIDartículo