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José Elguero

This is a preview profile on BiomedExperts - the first literature-based scientific social network. It brings the right researchers together and allows them to collaborate online. Collexis and Dell provide the BiomedExperts network of +1.5 Million pre-calculated profiles free of charge to researchers worldwide.

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Co-Publications
Name
82
Alkorta, Ibon
29
Claramunt, Rosa
29
Del Bene, Janet
13
Mó, Otilia
10
Sanz, Dionisia
8
Yáñez, Manuel
6
Solimannejad, Mohammad
6
Jagerovic, Nadine
5
Limbach, Hans-Heinrich
5
Foces-Foces, Concepción
5
Yañez, Manuel
5
Provasi, Patricio
4
Sanz, Pablo
4
Goya, Pilar
4
Jimeno, María-Luisa

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Publications

TOP 3
Elguero José; Alkorta Ibon; Claramunt Rosa M; López Concepción; Sanz Dionísia; María Dolores Santa
Theoretical calculations of a model of NOS indazole inhibitors: interaction of aromatic compounds with Zn-porphyrins.
López Concepción; Claramunt Rosa M; Pinilla Elena; Torres M Rosario; Alkorta Ibon; Elguero José
Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes.
Del Bene Janet E; Alkorta Ibon; Elguero José
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.

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All Publications

2009: Elguero José; Alkorta Ibon; Claramunt Rosa M; López Concepción; Sanz Dionísia; María Dolores Santa
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: López Concepción; Claramunt Rosa M; Pinilla Elena; Torres M Rosario; Alkorta Ibon; Elguero José
Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes.
Magnetic resonance in chemistry : MRC 2009;47(11):917-24.
2009: Del Bene Janet E; Alkorta Ibon; Elguero José
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: Del Bene Janet E; Alkorta Ibon; Elguero José
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: Claramunt Rosa M; López Concepción; Pérez-Medina Carlos; Pérez-Torralba Marta; Elguero José; Escames Germaine; Acuña-Castroviejo Darío
Fluorinated indazoles as novel selective inhibitors of nitric oxide synthase (NOS): synthesis and biological evaluation.
Bioorganic & medicinal chemistry 2009;17(17):6180-7.
2009: Del Bene Janet E; Alkorta Ibon; Elguero José
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: Alkorta Ibon; Blanco Fernando; Elguero José; Dobado José A; Ferrer Santiago Melchor; Vidal Isaac
Carbon...carbon weak interactions.
The journal of physical chemistry. A 2009;113(29):8387-93.
2009: Pi Chengfu; Elguero José; Wan Li; Alkorta Ibon; Zheng Wenjun; Weng Linhong; Chen Zhenxia; Wu Limin
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: Alkorta Ibon; Elguero José; Limbach Hans-Heinrich; Shenderovich Ilja G; Winkler Tammo
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: Wu Judy I; Pühlhofer Frank G; Schleyer Paul von Ragué; Puchta Ralph; Kiran Boggavarapu; Mauksch Michael; Hommes Nico J R van Eikema; Alkorta Ibon; Elguero José
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: Santa María Dolores; Claramunt Rosa M; Alkorta Ibon; Elguero José
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: Alkorta Ibon; Alvarado Mario; Elguero José; García-Granda Santiago; Goya Pilar; Jimeno María Luisa; Menéndez-Taboada Laura
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: Blanco Fernando; Alkorta Ibon; Solimannejad Mohammad; Elguero Jose
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: Alkorta Ibon; Blanco Fernando; Elguero José
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: Sanz Pablo; Mó Otilia; Yáñez Manuel; Elguero José
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: Claramunt R M; Bouissane L; Cabildo M P; Cornago M P; Elguero J; Radziwon A; Medina C
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: Angeles García M; Claramunt Rosa M; Solcan Tomás; Milata Viktor; Alkorta Ibon; Elguero José
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: Alvarado Mario; Goya Pilar; Macías-González Manuel; Pavón Francisco Javier; Serrano Antonia; Jagerovic Nadine; Elguero Jose; Gutiérrez-Rodríguez Angel; García-Granda Santiago; Suardíaz Margarita; Rodríguez de Fonseca Fernando
Antiobesity designed multiple ligands: Synthesis of pyrazole fatty acid amides and evaluation as hypophagic agents.
Bioorganic & medicinal chemistry 2008;16(23):10098-105.
2008: Ballano Gema; Jiménez Ana I; Cativiela Carlos; Claramunt Rosa M; Sanz Dionisia; Alkorta Ibon; Elguero José
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: Del Bene Janet E; Provasi Patricio F; Alkorta Ibon; Elguero José
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: Alkorta Ibon; Blanco Fernando; Solimannejad Mohammad; Elguero Jose
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: Perona Almudena; Sanz Dionisia; Claramunt Rosa M; Elguero José
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: Silva Artur M S; Sousa Regina M S; Jimeno María Luisa; Blanco Fernando; Alkorta Ibon; Elguero José
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: Alkorta Ibon; Elguero José; Solimannejad Mohammad
Dihydrogen bond cooperativity in (HCCBeH)n clusters.
The Journal of chemical physics 2008;129(6):064115.
2008: Del Bene Janet E; Alkorta Ibon; Elguero José
Spin-spin coupling across intermolecular F-Cl...N halogen bonds.
The journal of physical chemistry. A 2008;112(34):7925-9.
2008: Blanco Fernando; Alkorta Ibon; Elguero Jose
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: Holzer Wolfgang; Claramunt Rosa M A; López Concepción; Alkorta Ibon; Elguero José
A study in desmotropy.
Solid state nuclear magnetic resonance 2008;34(1-2):68-76.
2008: Lopez del Amo Juan Miguel; Langer Uwe; Torres Verónica; Buntkowsky Gerd; Vieth Hans-Martin; Pérez-Torralba Marta; Sanz Dionísia; Claramunt Rosa María; Elguero José; Limbach Hans-Heinrich
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: Del Bene Janet E; Alkorta Ibon; Elguero José
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: Alkorta Ibon; Elguero José
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: Angeles García M; Claramunt Rosa M; Elguero José
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: Alkorta Ibon; Elguero José; Denisov Gleb S
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: Del Bene Janet E; Elguero José
(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: Del Bene Janet E; Alkorta Ibon; Elguero José
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: Alkorta Ibon; Provasi Patricio F; Aucar Gustavo A; Elguero José
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: Alkorta Ibon; Elguero José; Grabowski Slawomir J
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: Sánchez Marina; Ferraro Marta B; Alkorta Ibon; Elguero José; Sauer Stephan P A
Atomic partition of the optical rotatory power of methylhydroperoxide.
The Journal of chemical physics 2008;128(6):064318.
2008: Alkorta Ibon; Blanco Fernando; Elguero José
Molecular complexes of pentazolo[1,2-a]pentazole, N8.
The journal of physical chemistry. A 2008;112(8):1817-22.
2008: Roussel Christian; Vanthuyne Nicolas; Bouchekara Mohamed; Djafri Ayada; Elguero José; Alkorta Ibon
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: Manzano Blanca R; Jalón Félix A; Ortiz Isabel M; Soriano M Laura; Torre Felipe Gómez de la; Elguero José; Maestro Miguel A; Mereiter Kurt; Claridge Tim D W
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: García-Frutos Eva M; Gómez-Lor Berta; Monge Angeles; Gutiérrez-Puebla Enrique; Alkorta Ibon; Elguero José
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: Sanz Pablo; Mó Otilia; Yáñez Manuel; Elguero José
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: Rodríguez-Morgade M Salomé; Claessens Christian G; Medina Anaïs; González-Rodríguez David; Gutiérrez-Puebla Enrique; Monge Angeles; Alkorta Ibon; Elguero José; Torres Tomás
Synthesis, characterization, molecular structure and theoretical studies of axially fluoro-substituted subazaporphyrins.
Chemistry (Weinheim an der Bergstrasse, Germany) 2008;14(4):1342-50.
2007: Alkorta Ibon; Elguero José; Bene Janet E Del
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: Santa María M Dolores; Claramunt Rosa M; Alkorta Ibon; Elguero José
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: Sanz Pablo; Mó Otilia; Yáñez Manuel; Elguero José
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: Blanco Fernando; Alkorta Ibon; Elguero José
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: Del Bene Janet E; Elguero José
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: Mó Otilia; Yáñez Manuel; Martín Pendás Angel; Del Bene Janet E; Alkorta Ibon; Elguero José
Unusual substituent effects on the bonding of iminoboranes.
Physical chemistry chemical physics : PCCP 2007;9(30):3970-7.
2007: Alkorta Ibon; Solimannejad Mohammad; Provasi Patricio; Elguero Jose
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: Del Bene Janet E; Elguero José
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: Del Bene Janet E; Elguero José
Solvent effects on one-bond B-Li coupling constants in boryllithium compounds.
Magnetic resonance in chemistry : MRC 2007;45(6):484-7.
2007: Sanz Dionisia; Claramunt Rosa M; Saini Anil; Kumar Vinod; Aggarwal Ranjana; Singh Shiv P; Alkorta Ibon; Elguero José
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: Sanz Pablo; Mó Otilia; Yañez Manuel; Elguero José
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: Del Bene Janet E; Elguero José; Alkorta Ibon
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: Alkorta Ibon; Quiñonero David; Garau Carolina; Frontera Antonio; Elguero José; Deyà Pere M
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: Del Bene Janet E; Elguero José
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: Solimannejad Mohammad; Alkorta Ibon; Elguero Jose
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: Alkorta Ibon; Elguero Jose; Zborowski Krzysztof
Chiral recognition in diaziridine clusters and the problem of racemization waves.
The journal of physical chemistry. A 2007;111(6):1096-103.
2007: Del Bene Janet E; Elguero José; Alkorta Ibon; Yañez Manuel; Mó Otilia
Attacking boron nucleophiles: NMR properties of five-membered diazaborole rings.
The journal of physical chemistry. A 2007;111(3):419-21.
2007: Claramunt Rosa María; María Dolores Santa; Pinilla Elena; Torres M Rosario; Elguero José
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: Rozas Isabel; Alkorta Ibon; Elguero José
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: Navarro Pilar; Reviriego Felipe; Alkorta Ibon; Elguero José; López Concepción; Claramunt Rosa M; García-España Enrique
The structure of ammonium pyrazolates in the solid state.
Magnetic resonance in chemistry : MRC 2006;44(12):1067-72.
2006: Del Bene Janet E; Elguero José
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: Claramunt Rosa M; Cornago Pilar; Torres Verónica; Pinilla Elena; Torres M Rosario; Samat André; Lokshin Vladimir; Valés Magali; Elguero José
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: Alkorta Ibon; Zborowski Krzysztof; Elguero Jose; Solimannejad Mohammad
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: Del Bene Janet E; Elguero José; Alkorta Ibon; Yañez Manuel; Mó Otilia
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: Alkorta Ibon; Elguero José
Theoretical models of directional proton molecular transport.
Organic & biomolecular chemistry 2006;4(16):3096-101.
2006: Del Bene Janet E; Elguero José
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: Jimeno María-Luisa; Alkorta Ibon; Elguero José; Del Bene Janet E
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: Del Bene Janet E; Elguero José
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: Zborowski Krzysztof; Alkorta Ibon; Elguero Jose
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: Claramunt Rosa M; Santa María M Dolores; Sanz Dionisia; Alkorta Ibon; Elguero José
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: Infantes Lourdes; Mó Otilia; Yáñez Manuel; Roux María Victoria; Jiménez Pilar; Dávalos Juan Z; Temprado Manuel; Ribeiro da Silva Manuel A V; Ribeiro da Silva Maria das Dores M C; Amaral Luísa M P F; Cabildo Pilar; Claramunt Rosa; Elguero José
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: Alkorta Ibon; Picazo Oscar; Elguero José
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: Del Bene Janet E; Elguero José
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: Perona Almudena; Sanz Dionisia; Claramunt Rosa M; Elguero José
Syntheses and structural studies of Schiff bases involving hydrogen bonds.
Molecules (Basel, Switzerland) 2006;11(6):453-63.
2005: Del Bene Janet E; Elguero José
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: Del Bene Janet E; Elguero José
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: Sanz Dionisia; Claramunt Rosa M; Singh Shiv P; Kumar Vinod; Aggarwal Ranjana; Elguero José; Alkorta Ibon
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: Claramunt Rosa M; Sanz Dionisia; Alkorta Ibon; Elguero José
A theoretical study of multinuclear coupling constants in pyrazoles.
Magnetic resonance in chemistry : MRC 2005;43(12):985-91.
2005: Abarca Belén; Alkorta Ibon; Ballesteros Rafael; Blanco Fernando; Chadlaoui Mimoun; Elguero José; Mojarrad Fatemeh
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: Alkorta Ibon; Picazo Oscar; Elguero José
Chiral discrimination in lithium complexes of bis(5H-pyrroles) and bis(oxazolines).
The journal of physical chemistry. A 2005;109(42):9573-7.
2005: Solans-Monfort Xavier; Sodupe Mariona; Mó Otilia; Yañez Manuel; Elguero José
Hydrogen bond vs proton transfer in HZSM5 zeolite. A theoretical study.
The journal of physical chemistry. B 2005;109(41):19301-8.
2005: Sanchez Marina; Provasi Patricio F; Aucar Gustavo A; Alkorta Ibon; Elguero Jose
Theoretical study of HCN and HNC neutral and charged clusters.
The journal of physical chemistry. B 2005;109(38):18189-94.
2005: Elguero J; Fruchier A; Mas T; Pardo C
(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: Provasi Patricio F; Aucar Gustavo A; Sanchez Marina; Alkorta Ibon; Elguero José; Sauer Stephan P A
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: Mó Otilia; Yáñez Manuel; Del Bene Janet E; Alkorta Ibon; Elguero José
Cooperativity and proton transfer in hydrogen-bonded triads.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(7):1411-8.
2005: Chan Bun; Del Bene Janet E; Elguero Jose; Radom Leo
On the relationship between the preferred site of hydrogen bonding and protonation.
The journal of physical chemistry. A 2005;109(24):5509-17.
2005: Fruchier Alain; Vicente Virginie; Alkorta Ibon; Elguero José
Theoretical study of 31P, 31P coupling constants in cyclotriphosphazenes.
Magnetic resonance in chemistry : MRC 2005;43(6):471-4.
2005: Mó Otilia; Yáñez Manuel; Eckert-Maksic Mirjana; Maksic Zvonimir B; Alkorta Ibón; Elguero José
Periodic trends in bond dissociation energies. A theoretical study.
The journal of physical chemistry. A 2005;109(19):4359-65.
2005: Alkorta Ibon; Picazo Oscar; Elguero Jose
Chiral recognition in cyclic alpha-hydroxy carbonyl compounds: a theoretical study.
The journal of physical chemistry. A 2005;109(14):3262-6.
2005: Del Bene Janet E; Elguero José; Alkorta Ibon; Mó Otilia; Yañez Manuel
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: Quintanilla Esther; Dávalos Juan Z; Abboud José-Luis M; Alcamí Manuel; Cabildo M Pilar; Claramunt Rosa M; Elguero José; Mó Otilia; Yáñez Manuel
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: Rozas Isabel; Alkorta Ibon; Elguero José
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: Claramunt Rosa M; García M Angeles; López Concepción; Trofimenko Swiatoslaw; Yap Glenn P A; Alkorta Ibon; Elguero José
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: Del Bene Janet E; Elguero José
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: Claramunt Rosa M; Herranz Fernando; Santa María M Dolores; Jaime Carlos; de Federico Miguel; Elguero José
Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors.
Biosensors & bioelectronics 2004;20(6):1242-9.
2004: Alkorta Ibon; Elguero José
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: Klein Oliver; Aguilar-Parrilla Francisco; Lopez Juan Miguel; Jagerovic Nadine; Elguero José; Limbach Hans-Heinrich
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: Claramunt Rosa M; López Concepción; Alkorta Ibon; Elguero José; Yang Rong; Schulman Steve
The tautomerism of Omeprazole in solution: a 1H and 13C NMR study.
Magnetic resonance in chemistry : MRC 2004;42(8):712-4.
2004: Dardonville Christophe; Jimeno María Luisa; Alkorta Ibon; Elguero José
Homoheteroaromaticity: the case study of azepine and dibenzazepine.
Organic & biomolecular chemistry 2004;2(11):1587-91.
2004: Del Bene Janet E; Elguero José
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: Del Bene Janet E; Elguero Jose; Alkorta Ibon; Yanez Manuel; Mo Otilia
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: Frideling Aline; Faure Robert; Galy Jean-Pierre; Kenz Ahmed; Alkorta Ibon; Elguero José
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: Díaz-Ortiz Angel; Elguero José; Foces-Foces Concepción; de la Hoz Antonio; Moreno Andrés; Moreno Sergio; Sánchez-Migallón Ana; Valiente Gema
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: Holschbach Marcus H; Sanz Dionisia; Claramunt Rosa M; Infantes Lourdes; Motherwell Sam; Raithby Paul R; Jimeno María Luisa; Herrero David; Alkorta Ibon; Jagerovic Nadine; Elguero José
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: Picazo Oscar; Alkorta Ibon; Elguero José
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: Jimeno María Luisa; Alkorta Ibon; Cano Carolina; Jagerovic Nadine; Goya Pilar; Elguero José; Foces-Foces Concepción
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: Alkorta Ibon; Elguero Jose; Espinosa Enrique; Mata Ignasi; Molins Elies
Comparison of electron density properties in frozen and relaxed electronic distributions.
Journal of computational chemistry 2003;24(4):416-21.
2003: Alkorta Ibon; Elguero José
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: Carrión M Carmen; Guerrero Ana; Jalón Félix A; Manzano Blanca R; De La Hoz Antonio; Claramunt Rosa M; Milata Viktor; Elguero José
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: Claramunt Rosa M; Sanz Dionisia; Torralba Marta Pérez; Elguero José; Sanchez Pierre; Enjalbal Christine; Martinez Jean; Aubagnac Jean-Louis
Electrospray mass spectrometry of 2-aminotroponimines and 2-aminotropones.
European journal of mass spectrometry (Chichester, England) 2003;9(4):403-7.
2002: Alkorta Ibon; Rozas Isabel; Elguero José
Interaction of anions with perfluoro aromatic compounds.
Journal of the American Chemical Society 2002;124(29):8593-8.
2002: Del Bene Janet E; Perera S Ajith; Bartlett Rodney J; Elguero José; Alkorta Ibon; López-Leonardo Carmen; Alajarin Mateo
(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: Alkorta Ibon; Elguero Jose
Influence of intermolecular hydrogen bonds on the tautomerism of pyridine derivatives.
The Journal of organic chemistry 2002;67(5):1515-9.
2002: Sanz Dionisia; Pérez-Torralba Marta; Alarcón Sergio Hugo; Claramunt Rosa María; Foces-Foces Concepción; Elguero José
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: Jagerovic Nadine; Cano Carolina; Elguero José; Goya Pilar; Callado Luis F; Meana J Javier; Girón Rocío; Abalo Raquel; Ruiz David; Goicoechea Carlos; Martín M A Isabel
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: Alkorta Ibon; Elguero Jose
Self-discrimination of enantiomers in hydrogen-bonded dimers.
Journal of the American Chemical Society 2002;124(7):1488-93.
2001: Foces-Foces C; Echevarría A; Jagerovic N; Alkorta I; Elguero J; Langer U; Klein O; Minguet-Bonvehí M; Limbach H H
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: Pietrzak M; Wehling J; Limbach H H; Golubev N S; López C; Claramunt R M; Elguero J
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: Pardo C; Sesmilo E; Gutiérrez-Puebla E; Monge A; Elguero J; Fruchier A
New chiral molecular tweezers with a bis-Tröger's base skeleton.
The Journal of organic chemistry 2001;66(5):1607-11.
2000: Foces-Foces C; Alkorta I; Elguero J
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: Gómez-de la Torre F; de la Hoz A; Jalón F A; Manzano B R; Rodríguez A M; Elguero J; Martínez-Ripoll M
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.

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