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José Elguero

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TOP 3
Luis Miguel Azofra; Ibon Alkorta; José Elguero
Theoretical study of the mutarotation of erythrose and threose: acid catalysis.
Rosa María Tejedor; Santiago Uriel; Ibon Alkorta; Rosa M Claramunt; Sara Graus; Concepción López; Marta Pérez-Torralba; José Luis Serrano; Teresa Sierra; José Elguero
A facile method to determine the absolute structure of achiral molecules: supramolecular-tilt structures.
Sławomir J Grabowski; Ibon Alkorta; José Elguero
Complexes between Dihydrogen and Amine, Phosphine, and Arsine Derivatives. Hydrogen Bond versus Pnictogen Interaction.

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All Publications

2013: Luis Miguel Azofra; Ibon Alkorta; José Elguero
Theoretical study of the mutarotation of erythrose and threose: acid catalysis.
Carbohydrate research 2013;372():1-8.
2013: Rosa María Tejedor; Santiago Uriel; Ibon Alkorta; Rosa M Claramunt; Sara Graus; Concepción López; Marta Pérez-Torralba; José Luis Serrano; Teresa Sierra; José Elguero
A facile method to determine the absolute structure of achiral molecules: supramolecular-tilt structures.
Chemistry (Weinheim an der Bergstrasse, Germany) 2013;19(19):6044-51.
2013: Sławomir J Grabowski; Ibon Alkorta; José Elguero
Complexes between Dihydrogen and Amine, Phosphine, and Arsine Derivatives. Hydrogen Bond versus Pnictogen Interaction.
The journal of physical chemistry. A 2013;117(15):3243-51.
2013: Janet E Del Bene; Ibon Alkorta; Goar Sánchez-Sanz; José Elguero
Phosphorus as a simultaneous electron-pair acceptor in intermolecular p···n pnicogen bonds and electron-pair donor to lewis acids.
The journal of physical chemistry. A 2013;117(14):3133-41.
2013: Mario Alvarado; Juan Decara; José Elguero; Javier Fernández-Ruiz; María Gómez-Cañas; María Gómez-Ruiz; Pilar Goya; Laura Hernandez-Folgado; Nadine Jagerovic; María Jesús Luque; Antonia Serrano; Fernando Rodríguez de Fonseca
Novel antiobesity agents: synthesis and pharmacological evaluation of analogues of Rimonabant and of LH21.
Bioorganic & medicinal chemistry 2013;21(7):1708-16.
2013: Joana Pinto; Felipe Reviriego; Dionisia Sanz; Artur M S Silva; Vera L M Silva; M Carmen Torralba; M Rosario Torres; Ibon Alkorta; Rosa M Claramunt; José Elguero
The structure of azines derived from C-formyl-1H-imidazoles in solution and in the solid state: tautomerism, configurational and conformational studies.
Magnetic resonance in chemistry : MRC 2013;51(4):203-21.
2013: Ibon Alkorta; José Elguero; Goar Sánchez-Sanz; Janet E Del Bene
Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 potential surfaces: hydrogen bonds or pnicogen bonds?
The journal of physical chemistry. A 2013;117(1):183-91.
2012: Fernando Blanco; Laura Caboni; Billy Egan; José Elguero; Darren Fayne; Thomas McCabe; Mary J Meegan; John O'Brien; David G Lloyd
Study of E/Z isomerization in a series of novel non-ligand binding pocket androgen receptor antagonists.
Journal of chemical information and modeling 2012;52(9):2387-97.
2012: Luis Miguel Azofra; José Elguero; Ibon Alkorta; Paul L A Popelier
Conformational study of the open-chain and furanose structures of D-erythrose and D-threose.
Carbohydrate research 2012;358():96-105.
2012: Goar Sánchez-Sanz; Manuel Yáñez; Ibon Alkorta; José Elguero; Otilia Mó
Strong interactions between copper halides and unsaturated systems: new metallocycles? Or the importance of deformation.
Physical chemistry chemical physics : PCCP 2012;14(32):11468-77.
2012: Luis Miguel Azofra; José Elguero; Ibon Alkorta; Alejandro Toro-Labbé
Mechanisms of formation of hemiacetals: intrinsic reactivity analysis.
The journal of physical chemistry. A 2012;116(31):8250-9.
2012: Goar Sánchez-Sanz; Cristina Trujillo; Ibon Alkorta; José Elguero
Weak interactions between hypohalous acids and dimethylchalcogens.
Physical chemistry chemical physics : PCCP 2012;14(28):9880-9.
2012: Mohammad Solimannejad; Cristina Trujillo; Ibon Alkorta; Vahid Ramezani; Goar Sánchez-Sanz; José Elguero
Competition and interplay between σ-hole and π-hole interactions: a computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with ammonia.
The journal of physical chemistry. A 2012;116(21):5199-206.
2012: Janet E Del Bene; Ibon Alkorta; Goar Sanchez-Sanz; José Elguero
Structures, binding energies, and spin-spin coupling constants of geometric isomers of pnicogen homodimers (PHFX)2, X = F, Cl, CN, CH3, NC.
The journal of physical chemistry. A 2012;116(11):3056-60.
2012: Ibon Alkorta; José Elguero; Goar Sanchez-Sanz; Janet E Del Bene
FCl:PCX complexes: old and new types of halogen bonds.
The journal of physical chemistry. A 2012;116(9):2300-8.
2012: Ibon Alkorta; José Elguero
Prototropic tautomerism of 5-aryloxy-1(2)H-tetrazoles.
Magnetic resonance in chemistry : MRC 2012;50(3):193-5.
2012: Dionisia Sanz; Goar Sánchez-Sanz; Ibon Alkorta; Rosa M Claramunt; José Elguero
The structure of glibenclamide in the solid state.
Magnetic resonance in chemistry : MRC 2012;50(3):246-55.
2012: Goar Sánchez-Sanz; Cristina Trujillo; Ibon Alkorta; José Elguero
Intermolecular weak interactions in HTeXH dimers (X=O, S, Se, Te): hydrogen bonds, chalcogen-chalcogen contacts and chiral discrimination.
Chemphyschem : a European journal of chemical physics and physical chemistry 2012;13(2):496-503.
2011: Janet E Del Bene; Ibon Alkorta; Goar Sanchez-Sanz; José Elguero
Structures, energies, bonding, and NMR properties of pnicogen complexes H2XP:NXH2 (X ═ H, CH3, NH2, OH, F, Cl).
The journal of physical chemistry. A 2011;115(46):13724-31.
2011: Cristina Trujillo; Goar Sánchez-Sanz; Ibon Alkorta; José Elguero
Simultaneous interactions of anions and cations with cyclohexane and adamantane: aliphatic cyclic hydrocarbons as charge insulators.
The journal of physical chemistry. A 2011;115(45):13124-32.
2011: Janet E Del Bene; Ibon Alkorta; José Elguero
Ab initio study of ternary complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds.
The journal of physical chemistry. A 2011;115(45):12677-87.
2011: Janet E Del Bene; Ibon Alkorta; José Elguero
Structures, energies, and spin-spin coupling constants of methyl-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: four-member B-P-B-P rings B2P2(CH3)(n)H(8-n), with n = 0, 1, 2, 4.
The journal of physical chemistry. A 2011;115(38):10502-10.
2011: Ibon Alkorta; José Elguero; GI Pagola; Patricio F Provasi; Marta B Ferraro
Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation and their chiral discrimination.
The Journal of chemical physics 2011;135(10):104116.
2011: Ibon Alkorta; José Elguero; Ignacio Soteras; Janet E Del Bene
The boron-boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding.
Physical chemistry chemical physics : PCCP 2011;13(31):14026-32.
2011: Janet E Del Bene; Ibon Alkorta; José Elguero
An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z = CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin-spin coupling constants across intermolecular bonds.
Physical chemistry chemical physics : PCCP 2011;13(31):13951-61.
2011: Dolores Santa María; Elena Pinilla; M Rosario Torres; José Elguero; M Ángeles Farrán; M Ángeles García; Rosa M Claramunt
Synthetic hosts for molecular recognition of ureas.
The Journal of organic chemistry 2011;76(16):6780-8.
2011: Carles Curutchet; Jordi Poater; Miquel Solà; José Elguero
Analysis of the effects of N-substituents on some aspects of the aromaticity of imidazoles and pyrazoles.
The journal of physical chemistry. A 2011;115(30):8571-7.
2011: Ibon Alkorta; José Elguero; Patricio F Provasi; Marta B Ferraro
Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation.
The journal of physical chemistry. A 2011;115(26):7805-10.
2011: Gonzalo Jiménez-Osés; José I García; Francisco Corzana; José Elguero
Accurate calculation of chemical shifts in highly dynamic H2@C60 through an integrated quantum mechanics/molecular dynamics scheme.
Organic letters 2011;13(10):2528-31.
2011: Janet E Del Bene; Ibon Alkorta; José Elguero
Structures, energies, and spin-spin coupling constants of fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: four-member B-P-B-P rings B2P2F(n)H(8-n) with n = 0, 1, 2, 4.
The journal of physical chemistry. A 2011;115(17):4511-20.
2011: Antonia Sola; Alberto Tárraga; Raúl A Orenes; Ibon Alkorta; Rosa M Claramunt; José Elguero; María Ángeles García; Pedro Molina
Unprecedented 1,3-diaza[3]ferrocenophane scaffold as molecular probe for anions.
Inorganic chemistry 2011;50(9):4212-20.
2011: Rosa M Claramunt; Concepción López; Ana López; Carlos Pérez-Medina; Marta Pérez-Torralba; Ibon Alkorta; José Elguero; Germaine Escames; Darío Acuña-Castroviejo
Synthesis and biological evaluation of indazole derivatives.
European journal of medicinal chemistry 2011;46(4):1439-47.
2011: Rafael Ballesteros-Garrido; Laurence Bonnafoux; Fernando Blanco; Rafael Ballesteros; Frédéric R Leroux; Belén Abarca; Françoise Colobert; Ibon Alkorta; José Elguero
[1,2,3]Triazolo[1,5-a]pyridyl phosphines reflecting the influence of phosphorus lone pair orientation on spectroscopic properties.
Dalton transactions (Cambridge, England : 2003) 2011;40(6):1387-95.
2011: Ibon Alkorta; José Elguero; Mohammad Solimannejad; Sławomir J Grabowski
Dihydrogen bonding vs metal-σ interaction in complexes between H2 and metal hydride.
The journal of physical chemistry. A 2011;115(2):201-10.
2011: Fernando Blanco; Ibon Alkorta; Isabel Rozas; Mohammad Solimannejad; José Elguero
A theoretical study of the interactions of NF(3) with neutral ambidentate electron donor and acceptor molecules.
Physical chemistry chemical physics : PCCP 2011;13(2):674-83.
2010: Janet E Del Bene; Ibon Alkorta; José Elguero
Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl:CNX complexes.
The journal of physical chemistry. A 2010;114(49):12958-62.
2010: Janet E Del Bene; Ibon Alkorta; José Elguero; Otilia Mó; Manuel Yáñez
Structural and electronic effects on one-bond spin-spin coupling constants 1J(B-N), 1J(B-H), and 1J(B-F) for complexes of nitrogen bases with BH3 and its fluoro-substituted derivatives.
The journal of physical chemistry. A 2010;114(48):12775-9.
2010: Ibon Alkorta; José Elguero
A theoretical NMR study of ortho and para-substituted benzenes compared with silabenzenes, pyridines and phosphabenzenes.
Magnetic resonance in chemistry : MRC 2010;48 Suppl 1():S32-7.
2010: Ibon Alkorta; José Elguero; Janet E Del Bene; Otilia Mó; Manuel Yáñez
New insights into factors influencing B-N bonding in X:BH(3-n)F(n) and X:BH(3-n)Cl(n) for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0-3: the importance of deformation.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(39):11897-905.
2010: Rosa M Claramunt; Marta Pérez-Torralba; Dolores Santa María; Dionisia Sanz; Bénédicte Elena; Ibon Alkorta; José Elguero
15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state.
Journal of magnetic resonance (San Diego, Calif. : 1997) 2010;206(2):274-9.
2010: Juan Z Dávalos; Maria das Dores M C Ribeiro da Silva; Manuel A V Ribeiro da Silva; Vera L S Freitas; Pilar Jiménez; Maria Victoria Roux; Pilar Cabildo; Rosa M Claramunt; José Elguero
Computational thermochemistry of six ureas, imidazolidin-2-one, N,N'-trimethyleneurea, benzimidazolinone, parabanic acid, barbital (5,5'-diethylbarbituric acid), and 3,4,4'-trichlorocarbanilide, with an extension to related compounds.
The journal of physical chemistry. A 2010;114(34):9237-45.
2010: Janet E Del Bene; Ibon Alkorta; José Elguero
Ab initio study of ternary complexes A...NCH...C with A,C = HCN, HF, HCl, ClF, and LiH: energetics and spin-spin coupling constants across intermolecular bonds.
The journal of physical chemistry. A 2010;114(32):8463-73.
2010: Ibon Alkorta; Fernando Blanco; José Elguero
Dihydrogen bond cooperativity in aza-borane derivatives.
The journal of physical chemistry. A 2010;114(32):8457-62.
2010: Sara Graus; Rosa M Tejedor; Santiago Uriel; José Luis Serrano; Ibon Alkorta; José Elguero
Crystallization of an achiral cyclohexanone ethylene ketal in enantiomorphs and determination of the absolute structure.
Journal of the American Chemical Society 2010;132(23):7862-3.
2010: Janet E Del Bene; Ibon Alkorta; José Elguero
Ab initio EOM-CCSD investigation of one-bond C-C, N-C, and N-N spin-spin coupling constants in fluoroazines.
The journal of physical chemistry. A 2010;114(15):5205-10.
2010: Janet E Del Bene; Ibon Alkorta; José Elguero
Ab initio study of nonadditivity effects: spin-spin coupling constants for tetrafluoroethene in ternary pi complexes.
The journal of physical chemistry. A 2010;114(10):3713-7.
2010: José Carlos Iglesias-Sánchez; Dolores Santa María; Rosa M Claramunt; José Elguero
Molecular recognition studies on naphthyridine derivatives.
Molecules (Basel, Switzerland) 2010;15(3):1213-22.
2010: Janet E Del Bene; Ibon Alkorta; José Elguero
Probing (1)J(C-F) and (n)J(F-F) spin-spin coupling constants for fluoroazines: an ab initio theoretical investigation.
The journal of physical chemistry. A 2010;114(7):2637-43.
2010: Mariusz Pietrzak; Jens P Wehling; Shushu Kong; Peter M Tolstoy; Ilja G Shenderovich; Concepción López; Rosa María Claramunt; José Elguero; Gleb S Denisov; Hans-Heinrich Limbach
Symmetrization of cationic hydrogen bridges of protonated sponges induced by solvent and counteranion interactions as revealed by NMR spectroscopy.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(5):1679-90.
2010: Ibon Alkorta; Fernando Blanco; Janet E Del Bene; José Elguero; Laura Hernández-Folgado; María-Luisa Jimeno
Difluorobenzenes revisited: an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene.
Magnetic resonance in chemistry : MRC 2010;48(1):68-73.
2009: José Elguero; Ibon Alkorta; Rosa M Claramunt; Concepción López; Dionísia Sanz; Dolores Santa María
Theoretical calculations of a model of NOS indazole inhibitors: interaction of aromatic compounds with Zn-porphyrins.
Bioorganic & medicinal chemistry 2009;17(23):8027-31.
2009: Janet E Del Bene; Ibon Alkorta; José Elguero
A systematic comparison of second-order polarization propagator approximation and equation-of-motion coupled cluster singles and doubles C-C, C-N, N-N, C-H, and N-H spin-spin coupling constants.
The journal of physical chemistry. A 2009;113(45):12411-20.
2009: Concepción López; Rosa M Claramunt; Elena Pinilla; M Rosario Torres; Ibon Alkorta; José Elguero
Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes.
Magnetic resonance in chemistry : MRC 2009;47(11):917-24.
2009: Janet E Del Bene; Ibon Alkorta; José Elguero
Characterizing complexes with F-Li...N, H-Li...N, and CH3Li...N lithium bonds: structures, binding energies, and spin-spin coupling constants.
The journal of physical chemistry. A 2009;113(38):10327-34.
2009: Rosa M Claramunt; Concepción López; Carlos Pérez-Medina; Marta Pérez-Torralba; José Elguero; Germaine Escames; Darío Acuña-Castroviejo
Fluorinated indazoles as novel selective inhibitors of nitric oxide synthase (NOS): synthesis and biological evaluation.
Bioorganic & medicinal chemistry 2009;17(17):6180-7.
2009: Janet E Del Bene; Ibon Alkorta; José Elguero
Characterizing complexes with F-Li+-F lithium bonds: structures, binding energies, and spin-spin coupling constants.
The journal of physical chemistry. A 2009;113(29):8359-65.
2009: Ibon Alkorta; Fernando Blanco; José Elguero; José A Dobado; Santiago Melchor Ferrer; Isaac Vidal
Carbon...carbon weak interactions.
The journal of physical chemistry. A 2009;113(29):8387-93.
2009: Chengfu Pi; José Elguero; Li Wan; Ibon Alkorta; Wenjun Zheng; Linhong Weng; Zhenxia Chen; Limin Wu
1,2,4-Diazaphospholide complexes of tin(II): from nitride stannylene to stannylenated ammonium ions.
Chemistry (Weinheim an der Bergstrasse, Germany) 2009;15(27):6581-5.
2009: Ibon Alkorta; José Elguero; Hans-Heinrich Limbach; Ilja G Shenderovich; Tammo Winkler
A DFT and AIM analysis of the spin-spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds.
Magnetic resonance in chemistry : MRC 2009;47(7):585-92.
2009: Judy I Wu; Frank G Pühlhofer; Paul von Ragué Schleyer; Ralph Puchta; Boggavarapu Kiran; Michael Mauksch; Nico J R van Eikema Hommes; Ibon Alkorta; José Elguero
The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings.
The journal of physical chemistry. A 2009;113(24):6789-94.
2009: Dolores Santa María; Rosa M Claramunt; Ibon Alkorta; José Elguero
The behavior of Gliclazide in solution and in the solid state: a case of organic compound presenting a solid-solution structure.
Magnetic resonance in chemistry : MRC 2009;47(6):472-7.
2009: Ibon Alkorta; Mario Alvarado; José Elguero; Santiago García-Granda; Pilar Goya; María Luisa Jimeno; Laura Menéndez-Taboada
The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study.
European journal of medicinal chemistry 2009;44(5):1864-9.
2009: Fernando Blanco; Ibon Alkorta; Mohammad Solimannejad; José Elguero
Theoretical study of the 1:1 complexes between carbon monoxide and hypohalous acids.
The journal of physical chemistry. A 2009;113(13):3237-44.
2009: Ibon Alkorta; Fernando Blanco; José Elguero
A theoretical structural analysis of the factors that affect (1)J(NH), (1h)J(NH) and (2h)J(NN) in N-H...N hydrogen-bonded complexes.
Magnetic resonance in chemistry : MRC 2009;47(3):249-56.
2009: Pablo Sanz; Otilia Mó; Manuel Yáñez; José Elguero
The effects of C by N replacement on the hydrogen bonding of malonaldehyde: N-formylformimidic acid, N-(hydroxymethyl)formamide and related compounds.
Physical chemistry chemical physics : PCCP 2009;11(5):762-9.
2009: Rosa M Claramunt; L Bouissane; M P Cabildo; M P Cornago; José Elguero; A Radziwon; C Medina
Synthesis and biological evaluation of curcuminoid pyrazoles as new therapeutic agents in inflammatory bowel disease: effect on matrix metalloproteinases.
Bioorganic & medicinal chemistry 2009;17(3):1290-6.
2009: M Angeles García; Rosa M Claramunt; Tomás Solcan; Viktor Milata; Ibon Alkorta; José Elguero
13C and 15N NMR spectra of aminobenzimidazoles in solution and in the solid state.
Magnetic resonance in chemistry : MRC 2009;47(2):100-4.
2008: Mario Alvarado; Pilar Goya; Manuel Macías-González; Francisco Javier Pavón; Antonia Serrano; Nadine Jagerovic; José Elguero; Angel Gutiérrez-Rodríguez; Santiago García-Granda; Margarita Suardíaz; Fernando Rodríguez de Fonseca
Antiobesity designed multiple ligands: Synthesis of pyrazole fatty acid amides and evaluation as hypophagic agents.
Bioorganic & medicinal chemistry 2008;16(23):10098-105.
2008: Gema Ballano; Ana I Jiménez; Carlos Cativiela; Rosa M Claramunt; Dionisia Sanz; Ibon Alkorta; José Elguero
Structure of N,N'-bis(amino acids) in the solid state and in solution. A 13C and 15N CPMAS NMR study.
The Journal of organic chemistry 2008;73(21):8575-8.
2008: Janet E Del Bene; Patricio F Provasi; Ibon Alkorta; José Elguero
Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCF.
Magnetic resonance in chemistry : MRC 2008;46(11):1003-6.
2008: Ibon Alkorta; Fernando Blanco; Mohammad Solimannejad; José Elguero
Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.
The journal of physical chemistry. A 2008;112(43):10856-63.
2008: Almudena Perona; Dionisia Sanz; Rosa M Claramunt; José Elguero
NMR studies of novel Schiff bases derived from L-alpha-amino methyl esters and 3-hydroxypyridin-4-carboxaldehyde.
Magnetic resonance in chemistry : MRC 2008;46(10):930-8.
2008: Artur M S Silva; Regina M S Sousa; María Luisa Jimeno; Fernando Blanco; Ibon Alkorta; José Elguero
Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine).
Magnetic resonance in chemistry : MRC 2008;46(9):859-64.
2008: Janet E Del Bene; Ibon Alkorta; José Elguero
Spin-spin coupling across intermolecular F-Cl...N halogen bonds.
The journal of physical chemistry. A 2008;112(34):7925-9.
2008: Fernando Blanco; Ibon Alkorta; José Elguero
The structure of alkali metal derivatives of azoles: N-sigma versus pi structures.
The journal of physical chemistry. A 2008;112(33):7682-8.
2008: Ibon Alkorta; José Elguero; Mohammad Solimannejad
Dihydrogen bond cooperativity in (HCCBeH)n clusters.
The Journal of chemical physics 2008;129(6):064115.
2008: Janet E Del Bene; Ibon Alkorta; José Elguero
Ab initio EOM-CCSD spin-spin coupling constants for hydrogen-bonded formamide complexes: bridging complexes with NH3, (NH3)2, H2O, (H2O)2, FH, and (FH)2.
The journal of physical chemistry. A 2008;112(28):6338-43.
2008: Juan Miguel Lopez del Amo; Uwe Langer; Verónica Torres; Gerd Buntkowsky; Hans-Martin Vieth; Marta Pérez-Torralba; Dionísia Sanz; Rosa María Claramunt; José Elguero; Hans-Heinrich Limbach
NMR studies of ultrafast intramolecular proton tautomerism in crystalline and amorphous n,n'-diphenyl-6-aminofulvene-1-aldimine: solid-state, kinetic isotope, and tunneling effects.
Journal of the American Chemical Society 2008;130(27):8620-32.
2008: Wolfgang Holzer; Rosa M Claramunt; Concepción López; Ibon Alkorta; José Elguero
A study in desmotropy.
Solid state nuclear magnetic resonance 2008;34(1-2):68-76.
2008: Ibon Alkorta; José Elguero
Cation dinitrogen complexes [N(2)...X...N(2)]+, X+=H+, Li+, Na+, Be(2+), Mg(2+).
Solid state nuclear magnetic resonance 2008;34(1-2):105-9.
2008: M Angeles García; Rosa M Claramunt; José Elguero
13C and 15N NMR chemical shifts of 1-(2',4'-dinitrophenyl) and 1-(2',4',6'-trinitrophenyl) pyrazoles in the solid state and in solution.
Magnetic resonance in chemistry : MRC 2008;46(7):697-700.
2008: Ibon Alkorta; José Elguero; Gleb S Denisov
A review with comprehensive data on experimental indirect scalar NMR spin-spin coupling constants across hydrogen bonds.
Magnetic resonance in chemistry : MRC 2008;46(7):599-624.
2008: Janet E Del Bene; José Elguero
(19)F-(19)F and (19)F-(1)H spin-spin coupling constants in cyclic FH polymers (FH)(n), n=2-6.
Solid state nuclear magnetic resonance 2008;34(1-2):86-92.
2008: Janet E Del Bene; Ibon Alkorta; José Elguero
Spin-spin coupling across intramolecular N-H(+)-N hydrogen bonds in models for proton sponges: an ab initio investigation.
Magnetic resonance in chemistry : MRC 2008;46(5):457-63.
2008: Ibon Alkorta; Patricio F Provasi; Gustavo A Aucar; José Elguero
A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods.
Magnetic resonance in chemistry : MRC 2008;46(4):356-61.
2008: Ibon Alkorta; José Elguero; Slawomir J Grabowski
How to determine whether intramolecular H...H interactions can be classified as dihydrogen bonds.
The journal of physical chemistry. A 2008;112(12):2721-7.
2008: Ibon Alkorta; Fernando Blanco; José Elguero
Molecular complexes of pentazolo[1,2-a]pentazole, N8.
The journal of physical chemistry. A 2008;112(8):1817-22.
2008: Marina Sánchez; Marta B Ferraro; Ibon Alkorta; José Elguero; Stephan P A Sauer
Atomic partition of the optical rotatory power of methylhydroperoxide.
The Journal of chemical physics 2008;128(6):064318.
2008: Blanca R Manzano; Félix A Jalón; Isabel M Ortiz; M Laura Soriano; Felipe Gómez de la Torre; José Elguero; Miguel A Maestro; Kurt Mereiter; Tim D W Claridge
Self-assembly of ligands designed for the building of a new type of [2 x 2] metallic grid. anion encapsulation and diffusion NMR spectroscopy.
Inorganic chemistry 2008;47(2):413-28.
2008: Christian Roussel; Nicolas Vanthuyne; Mohamed Bouchekara; Ayada Djafri; José Elguero; Ibon Alkorta
Atropisomerism in the 2-arylimino-N-(2-hydroxyphenyl)thiazoline series: influence of hydrogen bonding on the racemization process.
The Journal of organic chemistry 2008;73(2):403-11.
2008: Eva M García-Frutos; Berta Gómez-Lor; Angeles Monge; Enrique Gutiérrez-Puebla; Ibon Alkorta; José Elguero
Synthesis and preferred all-syn conformation of C3-symmetrical N-(hetero)arylmethyl triindoles.
Chemistry (Weinheim an der Bergstrasse, Germany) 2008;14(28):8555-61.
2008: Pablo Sanz; Otilia Mó; Manuel Yáñez; José Elguero
Bonding in tropolone, 2-aminotropone, and aminotroponimine: no evidence of resonance-assisted hydrogen-bond effects.
Chemistry (Weinheim an der Bergstrasse, Germany) 2008;14(14):4225-32.
2008: M Salomé Rodríguez-Morgade; Christian G Claessens; Anaïs Medina; David González-Rodríguez; Enrique Gutiérrez-Puebla; Angeles Monge; Ibon Alkorta; José Elguero; Tomás Torres
Synthesis, characterization, molecular structure and theoretical studies of axially fluoro-substituted subazaporphyrins.
Chemistry (Weinheim an der Bergstrasse, Germany) 2008;14(4):1342-50.
2007: Ibon Alkorta; José Elguero; Janet E Del Bene
HC[triple bond]P and H3C-C[triple bond]P as proton acceptors in protonated complexes containing two phosphorus bases: structures, binding energies, and spin-spin coupling constants.
The journal of physical chemistry. A 2007;111(39):9924-30.
2007: M Dolores Santa María; Rosa M Claramunt; Ibon Alkorta; José Elguero
A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates.
Dalton transactions (Cambridge, England : 2003) 2007;(36):3995-9.
2007: Pablo Sanz; Otilia Mó; Manuel Yáñez; José Elguero
Non-resonance-assisted hydrogen bonding in hydroxymethylene and aminomethylene cyclobutanones and cyclobutenones and their nitrogen counterparts.
Chemphyschem : a European journal of chemical physics and physical chemistry 2007;8(13):1950-8.
2007: Fernando Blanco; Ibon Alkorta; José Elguero
Statistical analysis of (13)C and (15)N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings.
Magnetic resonance in chemistry : MRC 2007;45(9):797-800.
2007: Janet E Del Bene; José Elguero
Probing the proton-transfer coordinate of complexes with F--H...P hydrogen bonds using one- and two-bond spin-spin coupling constants.
Magnetic resonance in chemistry : MRC 2007;45(9):714-9.
2007: Otilia Mó; Manuel Yáñez; Angel Martín Pendás; Janet E Del Bene; Ibon Alkorta; José Elguero
Unusual substituent effects on the bonding of iminoboranes.
Physical chemistry chemical physics : PCCP 2007;9(30):3970-7.
2007: Ibon Alkorta; Mohammad Solimannejad; Patricio F Provasi; José Elguero
Theoretical study of complexes and fluoride cation transfer between N2F+ and electron donors.
The journal of physical chemistry. A 2007;111(30):7154-61.
2007: Janet E Del Bene; José Elguero
Can changes in one-bond spin-spin coupling constants in acids be related to gas-phase proton affinities of bases?
The journal of physical chemistry. A 2007;111(28):6443-8.
2007: Janet E Del Bene; José Elguero
Solvent effects on one-bond B-Li coupling constants in boryllithium compounds.
Magnetic resonance in chemistry : MRC 2007;45(6):484-7.
2007: Dionisia Sanz; Rosa M Claramunt; Anil Saini; Vinod Kumar; Ranjana Aggarwal; Shiv P Singh; Ibon Alkorta; José Elguero
Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H, 13C, 15N, 19F) and DFT approach to their structural assignment.
Magnetic resonance in chemistry : MRC 2007;45(6):513-7.
2007: Pablo Sanz; Otilia Mó; Manuel Yañez; José Elguero
Resonance-assisted hydrogen bonds: a critical examination. Structure and stability of the enols of beta-diketones and beta-enaminones.
The journal of physical chemistry. A 2007;111(18):3585-91.
2007: Janet E Del Bene; José Elguero; Ibon Alkorta
Probing P-H+-P hydrogen bonds: structures, binding energies, and spin-spin coupling constants.
The journal of physical chemistry. A 2007;111(17):3416-22.
2007: Ibon Alkorta; David Quiñonero; Carolina Garau; Antonio Frontera; José Elguero; Pere M Deyà
Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex.
The journal of physical chemistry. A 2007;111(16):3137-42.
2007: Janet E Del Bene; José Elguero
Variation of one-bond X-Y coupling constants 1J(X-Y) and the components of 1J(X-Y) with rotation about the X-Y bond for molecules HmX-YHn, with X, Y = 15N, 17O, 31P, 33S: the importance of nonbonding pairs of electrons.
The journal of physical chemistry. A 2007;111(13):2517-26.
2007: Mohammad Solimannejad; Ibon Alkorta; José Elguero
Weakly bound complexes of N2O: an ab initio theoretical analysis toward the design of N2O receptors.
The journal of physical chemistry. A 2007;111(11):2077-83.
2007: Ibon Alkorta; José Elguero; Krzysztof Zborowski
Chiral recognition in diaziridine clusters and the problem of racemization waves.
The journal of physical chemistry. A 2007;111(6):1096-103.
2007: Janet E Del Bene; José Elguero; Ibon Alkorta; Manuel Yañez; Otilia Mó
Attacking boron nucleophiles: NMR properties of five-membered diazaborole rings.
The journal of physical chemistry. A 2007;111(3):419-21.
2007: Rosa M Claramunt; Dolores Santa María; Elena Pinilla; M Rosario Torres; José Elguero
Structural studies of two Tinuvin P analogs: 2-(2,4-dimethylphenyl)-2H-benzotriazole and 2-phenyl-2H-benzotriazole.
Molecules (Basel, Switzerland) 2007;12(9):2201-14.
2006: Isabel Rozas; Ibon Alkorta; José Elguero
Stereoisomer discrimination in complexes of halogen-substituted difuranes and Li or Na cations.
The journal of physical chemistry. A 2006;110(49):13310-6.
2006: Pilar Navarro; Felipe Reviriego; Ibon Alkorta; José Elguero; Concepción López; Rosa M Claramunt; Enrique García-España
The structure of ammonium pyrazolates in the solid state.
Magnetic resonance in chemistry : MRC 2006;44(12):1067-72.
2006: Janet E Del Bene; José Elguero
Karplus-type equations for 1J(X-Y) in molecules HmX-YHn: (X, Y = N, O, P, S).
The journal of physical chemistry. A 2006;110(46):12543-5.
2006: Rosa M Claramunt; Pilar Cornago; Verónica Torres; Elena Pinilla; M Rosario Torres; André Samat; Vladimir Lokshin; Magali Valés; José Elguero
The structure of pyrazoles in the solid state: a combined CPMAS, NMR, and crystallographic study.
The Journal of organic chemistry 2006;71(18):6881-91.
2006: Ibon Alkorta; Krzysztof Zborowski; José Elguero; Mohammad Solimannejad
Theoretical study of dihydrogen bonds between (XH)2, X = Li, Na, BeH, and MgH, and weak hydrogen bond donors (HCN, HNC, and HCCH).
The journal of physical chemistry. A 2006;110(34):10279-86.
2006: Ibon Alkorta; José Elguero
Theoretical models of directional proton molecular transport.
Organic & biomolecular chemistry 2006;4(16):3096-101.
2006: Janet E Del Bene; José Elguero; Ibon Alkorta; Manuel Yañez; Otilia Mó
An ab initio study of 15N-11B spin-spin coupling constants for borazine and selected derivatives.
The journal of physical chemistry. A 2006;110(32):9959-66.
2006: Janet E Del Bene; José Elguero
Substitution and protonation effects on spin-spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P.
Magnetic resonance in chemistry : MRC 2006;44(8):784-9.
2006: María-Luisa Jimeno; Ibon Alkorta; José Elguero; Janet E Del Bene
Computed coupling constants in X(CH3)nH(4-n) moieties where X = 13C and 15N+, and n = 0-4: comparisons with experimental data.
Magnetic resonance in chemistry : MRC 2006;44(7):698-707.
2006: Janet E Del Bene; José Elguero
Systematic ab initio study of 15N-15N and 15N-1H spin-spin coupling constants across N-H+-N hydrogen bonds: predicting N-N and N-H coupling constants and relating them to hydrogen bond type.
The journal of physical chemistry. A 2006;110(23):7496-502.
2006: Krzysztof Zborowski; Ibon Alkorta; José Elguero
Effect of dimerization and racemization processes on the electron density and the optical rotatory power of hydrogen peroxide derivatives.
The journal of physical chemistry. A 2006;110(22):7247-52.
2006: Rosa M Claramunt; M Dolores Santa María; Dionisia Sanz; Ibon Alkorta; José Elguero
A 1H, 13C and 15N NMR study in solution and in the solid state of six N-substituted pyrazoles and indazoles.
Magnetic resonance in chemistry : MRC 2006;44(5):566-70.
2006: Lourdes Infantes; Otilia Mó; Manuel Yáñez; María Victoria Roux; Pilar Jiménez; Juan Z Dávalos; Manuel Temprado; Manuel A V Ribeiro da Silva; Maria D M C Ribeiro da Silva; Luísa M P F Amaral; Pilar Cabildo; Rosa M Claramunt; José Elguero
Substituent effects on enthalpies of formation of nitrogen heterocycles: 2-substituted benzimidazoles and related compounds.
The journal of physical chemistry. A 2006;110(7):2535-44.
2006: Ibon Alkorta; Oscar Picazo; José Elguero
Chiral recognition in self-complexes of tetrahydroimidazo[4,5-d]imidazole derivatives: from dimers to heptamers.
The journal of physical chemistry. A 2006;110(6):2259-68.
2006: Janet E Del Bene; José Elguero
Ab initio study of hydrogen bonding and proton transfer in 3:1 FH:NH3 and FH:collidine complexes: structures and one- and two-bond coupling constants across hydrogen bonds.
The journal of physical chemistry. A 2006;110(3):1128-33.
2006: Almudena Perona; Dionisia Sanz; Rosa M Claramunt; José Elguero
Syntheses and structural studies of Schiff bases involving hydrogen bonds.
Molecules (Basel, Switzerland) 2006;11(6):453-63.
2005: Janet E Del Bene; José Elguero
Characterizing hydrogen bonding and proton transfer in 2:1 FH:NH3 and FH:collidine complexes through one- and two-bond spin-spin coupling constants across hydrogen bonds.
The journal of physical chemistry. A 2005;109(47):10759-69.
2005: Janet E Del Bene; José Elguero
Ab initio study of complexes with two cations as N-H donors to F-: structures and spin-spin coupling constants across N-H-F hydrogen bonds.
The journal of physical chemistry. A 2005;109(47):10753-8.
2005: Dionisia Sanz; Rosa M Claramunt; Shiv P Singh; Vinod Kumar; Ranjana Aggarwal; José Elguero; Ibon Alkorta
Structure of the products of condensation of hydroxylamine with trifluoromethyl-beta-diketones: assignments of the diastereotopic protons of the 4-methylene group in 5-hydroxy-5-trifluoromethyl-delta2-isoxazolines.
Magnetic resonance in chemistry : MRC 2005;43(12):1040-3.
2005: Rosa M Claramunt; Dionisia Sanz; Ibon Alkorta; José Elguero
A theoretical study of multinuclear coupling constants in pyrazoles.
Magnetic resonance in chemistry : MRC 2005;43(12):985-91.
2005: Belén Abarca; Ibon Alkorta; Rafael Ballesteros; Fernando Blanco; Mimoun Chadlaoui; José Elguero; Fatemeh Mojarrad
3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring-chain isomerization.
Organic & biomolecular chemistry 2005;3(21):3905-10.
2005: Ibon Alkorta; Oscar Picazo; José Elguero
Chiral discrimination in lithium complexes of bis(5H-pyrroles) and bis(oxazolines).
The journal of physical chemistry. A 2005;109(42):9573-7.
2005: Xavier Solans-Monfort; Mariona Sodupe; Otilia Mó; Manuel Yañez; José Elguero
Hydrogen bond vs proton transfer in HZSM5 zeolite. A theoretical study.
The journal of physical chemistry. B 2005;109(41):19301-8.
2005: Marina Sanchez; Patricio F Provasi; Gustavo A Aucar; Ibon Alkorta; José Elguero
Theoretical study of HCN and HNC neutral and charged clusters.
The journal of physical chemistry. B 2005;109(38):18189-94.
2005: José Elguero; Alain Fruchier; T Mas; Carmen Pardo
(1)H and (13)C NMR studies of asymmetrically substituted bis- and tris-Tröger's bases.
Magnetic resonance in chemistry : MRC 2005;43(8):665-9.
2005: Patricio F Provasi; Gustavo A Aucar; Marina Sanchez; Ibon Alkorta; José Elguero; Stephan P A Sauer
Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes.
The journal of physical chemistry. A 2005;109(29):6555-64.
2005: Otilia Mó; Manuel Yáñez; Janet E Del Bene; Ibon Alkorta; José Elguero
Cooperativity and proton transfer in hydrogen-bonded triads.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(7):1411-8.
2005: Bun Chan; Janet E Del Bene; José Elguero; Leo Radom
On the relationship between the preferred site of hydrogen bonding and protonation.
The journal of physical chemistry. A 2005;109(24):5509-17.
2005: Alain Fruchier; Virginie Vicente; Ibon Alkorta; José Elguero
Theoretical study of 31P, 31P coupling constants in cyclotriphosphazenes.
Magnetic resonance in chemistry : MRC 2005;43(6):471-4.
2005: Otilia Mó; Manuel Yáñez; Mirjana Eckert-Maksić; Zvonimir B Maksić; Ibon Alkorta; José Elguero
Periodic trends in bond dissociation energies. A theoretical study.
The journal of physical chemistry. A 2005;109(19):4359-65.
2005: Ibon Alkorta; Oscar Picazo; José Elguero
Chiral recognition in cyclic alpha-hydroxy carbonyl compounds: a theoretical study.
The journal of physical chemistry. A 2005;109(14):3262-6.
2005: Janet E Del Bene; José Elguero; Ibon Alkorta; Otilia Mó; Manuel Yañez
Ab initio study of the influence of trimer formation on one- and two-bond spin-spin coupling constants across an X-H-Y hydrogen bond: AH:XH:YH3 complexes for A, X = 19F, 35Cl and Y = 15N, 31P.
The journal of physical chemistry. A 2005;109(10):2350-5.
2005: Esther Quintanilla; Juan Z Dávalos; José-Luis M Abboud; Manuel Alcamí; M Pilar Cabildo; Rosa M Claramunt; José Elguero; Otilia Mó; Manuel Yáñez
Why does pivalaldehyde (trimethylacetaldehyde) unexpectedly seem more basic than 1-adamantanecarbaldehyde in the gas phase? FT-ICR and high-level ab initio studies.
Chemistry (Weinheim an der Bergstrasse, Germany) 2005;11(6):1826-32.
2005: Isabel Rozas; Ibon Alkorta; José Elguero
Modelling protein-RNA interactions: an electron density study of the guanidinium and formate complexes with RNA bases.
Organic & biomolecular chemistry 2005;3(2):366-71.
2005: Rosa M Claramunt; M Angeles García; Concepción López; Swiatoslaw Trofimenko; Glenn P A Yap; Ibon Alkorta; José Elguero
The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution.
Magnetic resonance in chemistry : MRC 2005;43(1):89-91.
2004: Rosa M Claramunt; Fernando Herranz; M Dolores Santa María; Carlos Jaime; Miguel de Federico; José Elguero
Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors.
Biosensors & bioelectronics 2004;20(6):1242-9.
2004: Janet E Del Bene; José Elguero
One-bond spin-spin coupling constants of X-1H proton donors in complexes with X-H-Y hydrogen bonds, for X = 13C, 15N, 17O, and 19F: predictions, comparisons, and relationships among 1J X-H, 1K X-H, and X-H distances.
Journal of the American Chemical Society 2004;126(47):15624-31.
2004: Ibon Alkorta; José Elguero
A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis.
Magnetic resonance in chemistry : MRC 2004;42(11):955-61.
2004: Oliver Klein; Francisco Aguilar-Parrilla; Juan Miguel Lopez; Nadine Jagerovic; José Elguero; Hans-Heinrich Limbach
Dynamic NMR study of the mechanisms of double, triple, and quadruple proton and deuteron transfer in cyclic hydrogen bonded solids of pyrazole derivatives.
Journal of the American Chemical Society 2004;126(37):11718-32.
2004: Rosa M Claramunt; Concepción López; Ibon Alkorta; José Elguero; Rong Yang; Steve Schulman
The tautomerism of Omeprazole in solution: a 1H and 13C NMR study.
Magnetic resonance in chemistry : MRC 2004;42(8):712-4.
2004: Christophe Dardonville; María-Luisa Jimeno; Ibon Alkorta; José Elguero
Homoheteroaromaticity: the case study of azepine and dibenzazepine.
Organic & biomolecular chemistry 2004;2(11):1587-91.
2004: Janet E Del Bene; José Elguero
Predicted signs of reduced two-bond spin-spin coupling constants (2hKX-Y) across X-H-Y hydrogen bonds.
Magnetic resonance in chemistry : MRC 2004;42(5):421-3.
2004: Janet E Del Bene; José Elguero; Ibon Alkorta; Manuel Yanez; Otilia Mo
19F-19F spin-spin coupling constant surfaces for (HF)2 clusters: the orientation and distance dependence of the sign and magnitude of J(F-F).
The Journal of chemical physics 2004;120(7):3237-43.
2004: Aline Frideling; Robert Faure; Jean-Pierre Galy; Ahmed Kenz; Ibon Alkorta; José Elguero
Tetrahydroacridin-9-ones, 9-chlorotetrahydroacridines, 9-amino-tetrahydroacridines and 9-(pyrazol-1-yl)-tetrahydroacridines derived from chiral cyclanones.
European journal of medicinal chemistry 2004;39(1):37-48.
2003: Angel Díaz-Ortiz; José Elguero; Concepción Foces-Foces; Antonio De La Hoz; Andrés Moreno; Sergio Moreno; Ana Sánchez-Migallón; Gema Valiente
Synthesis, structural determination and dynamic behavior of 2-chloro-4,6-bis(pyrazolylamino)-1,3,5-triazines.
Organic & biomolecular chemistry 2003;1(24):4451-7.
2003: Marcus H Holschbach; Dionisia Sanz; Rosa M Claramunt; Lourdes Infantes; Sam Motherwell; Paul R Raithby; María-Luisa Jimeno; David Herrero; Ibon Alkorta; Nadine Jagerovic; José Elguero
Structure of a 4-nitroso-5-aminopyrazole and its salts: tautomerism, protonation, and E/Z isomerism.
The Journal of organic chemistry 2003;68(23):8831-7.
2003: Oscar Picazo; Ibon Alkorta; José Elguero
Large chiral recognition in hydrogen-bonded complexes and proton transfer in pyrrolo[2,3-b]pyrrole dimers as model compounds.
The Journal of organic chemistry 2003;68(19):7485-9.
2003: María-Luisa Jimeno; Ibon Alkorta; Carolina Cano; Nadine Jagerovic; Pilar Goya; José Elguero; Concepción Foces-Foces
Fentanyl and its analogue N-(1-phenylpyrazol-3-yl)-N-[1-(2-phenylethyl)-4-piperidyl]propanamide: 1H- and 13C-NMR spectroscopy, X-ray crystallography, and theoretical calculations.
Chemical & pharmaceutical bulletin 2003;51(8):929-34.
2003: Ibon Alkorta; José Elguero; Enrique Espinosa; Ignasi Mata; Elies Molins
Comparison of electron density properties in frozen and relaxed electronic distributions.
Journal of computational chemistry 2003;24(4):416-21.
2003: M Carmen Carrión; Ana Guerrero; Félix A Jalón; Blanca R Manzano; Antonio De La Hoz; Rosa M Claramunt; Viktor Milata; José Elguero
Five different fluxional processes in polyfluorophenyl palladium(II) complexes with 2,4,6-tris(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine. The driving effect of the solvent.
Inorganic chemistry 2003;42(3):885-95.
2003: Ibon Alkorta; José Elguero
The influence of chain elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives.
Organic & biomolecular chemistry 2003;1(3):585-7.
2003: Rosa M Claramunt; Dionisia Sanz; Marta Pérez Torralba; José Elguero; Pierre Sanchez; Christine Enjalbal; Jean Martinez; Jean-Louis Aubagnac
Electrospray mass spectrometry of 2-aminotroponimines and 2-aminotropones.
European journal of mass spectrometry (Chichester, England) 2003;9(4):403-7.
2002: Ibon Alkorta; Isabel Rozas; José Elguero
Interaction of anions with perfluoro aromatic compounds.
Journal of the American Chemical Society 2002;124(29):8593-8.
2002: Janet E Del Bene; S Ajith Perera; Rodney J Bartlett; José Elguero; Ibon Alkorta; Carmen López-Leonardo; Mateo Alajarin
(3h)J((15)N-(31)P) spin-spin coupling constants across N[bond]H....O[bond]P hydrogen bonds.
Journal of the American Chemical Society 2002;124(22):6393-7.
2002: Ibon Alkorta; José Elguero
Influence of intermolecular hydrogen bonds on the tautomerism of pyridine derivatives.
The Journal of organic chemistry 2002;67(5):1515-9.
2002: Dionisia Sanz; Marta Pérez-Torralba; Sergio Hugo Alarcón; Rosa M Claramunt; Concepción Foces-Foces; José Elguero
Tautomerism in the solid state and in solution of a series of 6-aminofulvene-1-aldimines.
The Journal of organic chemistry 2002;67(5):1462-71.
2002: Nadine Jagerovic; Carolina Cano; José Elguero; Pilar Goya; Luis F Callado; J Javier Meana; Rocío Girón; Raquel Abalo; David Ruiz; Carlos Goicoechea; M A Isabel Martín
Long-acting fentanyl analogues: synthesis and pharmacology of N-(1-phenylpyrazolyl)-N-(1-phenylalkyl-4-piperidyl)propanamides.
Bioorganic & medicinal chemistry 2002;10(3):817-27.
2002: Ibon Alkorta; José Elguero
Self-discrimination of enantiomers in hydrogen-bonded dimers.
Journal of the American Chemical Society 2002;124(7):1488-93.
2001: Concepción Foces-Foces; A Echevarría; Nadine Jagerovic; Ibon Alkorta; José Elguero; U Langer; O Klein; M Minguet-Bonvehí; Hans-Heinrich Limbach
A solid-state NMR, X-ray diffraction, and ab initio computational study of hydrogen-bond structure and dynamics of pyrazole-4-carboxylic acid chains.
Journal of the American Chemical Society 2001;123(32):7898-906.
2001: Otilia Mó; Manuel Yáñez; L González; José Elguero
Spontaneous self-ionization in the gas phase: a theoretical prediction.
Chemphyschem : a European journal of chemical physics and physical chemistry 2001;2(7):465-7.
2001: Mariusz Pietrzak; J Wehling; Hans-Heinrich Limbach; Nikolai S Golubev; C López; Rosa M Claramunt; José Elguero
13C detected scalar nitrogen-nitrogen couplings across the intramolecular symmetric NHN hydrogen bond of proton sponge.
Journal of the American Chemical Society 2001;123(18):4338-9.
2001: Carmen Pardo; E Sesmilo; Enrique Gutiérrez-Puebla; Angeles Monge; José Elguero; Alain Fruchier
New chiral molecular tweezers with a bis-Tröger's base skeleton.
The Journal of organic chemistry 2001;66(5):1607-11.
2000: Concepción Foces-Foces; Ibon Alkorta; José Elguero
Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study.
Acta crystallographica. Section B, Structural science 2000;56 ( Pt 6)():1018-28.
2000: F Gómez-de la Torre; Antonio De La Hoz; Félix A Jalón; Blanca R Manzano; Ana M Rodríguez; José Elguero; M Martínez-Ripoll
Pd(II) complexes with polydentate nitrogen ligands. Molecular recognition and dynamic behavior involving Pd-N bond rupture. X-ray molecular structures of [[Pd(C6HF4)2](bpzpm)] and [[Pd(eta 3-C4H7)]2(bpzpm)] (CF3SO3)2 [bpzpm = 4,6-bis(pyrazol-1-yl)pyrimidine].
Inorganic chemistry 2000;39(6):1152-62.