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Ibon Alkorta

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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: 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: Kimberly Geoghegan; Isabel Rozas; Paul Evans; Ibon Alkorta
Regioselectivity in the intramolecular Heck reaction of a series of cyclic sulfonamides: an experimental and computational study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2012;18(42):13379-87.
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: Ignasi Mata; Elies Molins; Ibon Alkorta; Enrique Espinosa
Electrostatics at the origin of the stability of phosphate-phosphate complexes locked by hydrogen bonds.
Chemphyschem : a European journal of chemical physics and physical chemistry 2012;13(6):1421-4.
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: Ibon Alkorta; Paul L A Popelier
Computational study of mutarotation in erythrose and threose.
Carbohydrate research 2011;346(18):2933-9.
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: Ignasi Mata; Elies Molins; Ibon Alkorta; Enrique Espinosa
Tuning the interaction energy of hydrogen bonds: the effect of the substituent.
The journal of physical chemistry. A 2011;115(45):12561-71.
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: 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: 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: Mohammad Solimannejad; Masumeh Malekani; Ibon Alkorta
Cooperative and diminutive unusual weak bonding in F3CX···HMgH···Y and F3CX···Y···HMgH trimers (X = Cl, Br; Y = HCN, and HNC).
The journal of physical chemistry. A 2010;114(45):12106-11.
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: Mohammad Solimannejad; Fatemeh Shahbazi; Ibon Alkorta
A computational study of the potential energy surface of peroxyformic acid dimers.
The journal of physical chemistry. A 2010;114(34):9388-93.
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: Josep M Oliva; Paul von Ragué Schleyer; Gabriel Aullón; José I Burgos; Antonio Fernández-Barbero; Ibon Alkorta
On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H(12)(2-) clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}.
Physical chemistry chemical physics : PCCP 2010;12(19):5101-8.
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: 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: Ignasi Mata; Ibon Alkorta; Elies Molins; Enrique Espinosa
Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H...X (X=H, C, N, O, F, S, Cl, pi) interactions.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(8):2442-52.
2010: Glenn I Hawe; Ibon Alkorta; P L A Popelier
Prediction of the basicities of pyridines in the gas phase and in aqueous solution.
Journal of chemical information and modeling 2010;50(1):87-96.
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: 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: Carolina Estarellas; Antonio Frontera; David Quiñonero; Ibon Alkorta; Pere M Deyà; Jose Elguero
Energetic vs synergetic stability: a theoretical study.
The journal of physical chemistry. A 2009;113(13):3266-73.
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: 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.
2009: Ignasi Mata; Elies Molins; Ibon Alkorta; Enrique Espinosa
Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF...HF.
The Journal of chemical physics 2009;130(4):044104.
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: 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: Ibon Alkorta; Fernando Blanco; Jose Elguero
Pi-systems as simultaneous hydride and hydrogen bond acceptors.
The journal of physical chemistry. A 2008;112(29):6753-9.
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: 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: 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; 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: 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: 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: 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: 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: Ignasi Mata; Elies Molins; Ibon Alkorta; Enrique Espinosa
Topological properties of the electrostatic potential in weak and moderate N...H hydrogen bonds.
The journal of physical chemistry. A 2007;111(28):6425-33.
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: 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: 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.
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: Mohammad Solimannejad; Ibon Alkorta
Competition between nonclassical hydrogen-bonded acceptor sites in complexes of neutral AH2 Radicals (A = B, Al, and Ga): A theoretical investigation.
The journal of physical chemistry. A 2006;110(37):10817-21.
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: 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: 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: 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: Nadine Jagerovic; Laura Hernandez-Folgado; Ibon Alkorta; Pilar Goya; María Isabel Martín; María Teresa Dannert; Angela Alsasua; Jordi Frigola; María Rosa Cuberes; Alberto Dordal; Jörg Holenz
Structural-activity relationship study on C-4 carbon atom of the CB1 antagonist SR141716: synthesis and pharmacological evaluation of 1,2,4-triazole-3-carboxamides.
European journal of medicinal chemistry 2006;41(1):114-20.
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: 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: 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: Enrique Espinosa; Ibon Alkorta; Ignasi Mata; Elies Molins
Topological analysis of the electron density distribution in perturbed systems. I. Effect of charge on the bond properties of hydrogen fluoride.
The journal of physical chemistry. A 2005;109(29):6532-9.
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: 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: 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: 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: 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: Nadine Jagerovic; Laura Hernandez-Folgado; Ibon Alkorta; Pilar Goya; Miguel Navarro; Antonia Serrano; Fernando Rodriguez de Fonseca; María Teresa Dannert; Angela Alsasua; Margarita Suardiaz; David Pascual; María Isabel Martín
Discovery of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1h-1,2,4-triazole, a novel in vivo cannabinoid antagonist containing a 1,2,4-triazole motif.
Journal of medicinal chemistry 2004;47(11):2939-42.
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: 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: José-Luis M Abboud; Ilmar A Koppel; Ibon Alkorta; Ernest W Della; Paul Müller; Juan Z Dávalos; Peeter Burk; Ivar Koppel; Viljar Pihl; Esther Quintanilla
Stereoelectronic, strain, and medium effects on the protonation of cubylamine, a Janus-like base.
Angewandte Chemie (International ed. in English) 2003;42(20):2281-4.
2003: José-Luis M Abboud; Ibon Alkorta; Juan Z Davalos; Paul Müller; Esther Quintanilla; Jean-Claude Rossier
Influence of carbocation stability in the gas phase on solvolytic reactivity: beyond bridgehead derivatives.
The Journal of organic chemistry 2003;68(10):3786-96.
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: 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.
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: 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.
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: Nuria E Campillo; C García; Pilar Goya; Ibon Alkorta; Juan Antonio Páez
Novel bronchodilators: synthesis, transamination reactions, and pharmacology of a series of pyrazino[2,3-c][1,2,6]thiadiazine 2, 2-dioxides.
Journal of medicinal chemistry 2000;43(22):4219-27.
1998: Christophe Dardonville; Isabel Rozas; Ibon Alkorta
Similarity studies on guanidinium, imidazolinium, and imidazolium cations: toward new bradykinin antagonists.
Journal of molecular graphics & modelling 1998;16(3):150-6, 166-7.
1997: Pilar Goya; Nuria E Campillo; C García-Gómez; Juan Antonio Páez; Ibon Alkorta
Heterocyclic structures useful in medicinal chemistry: the case of pyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxide.
Farmaco (Società chimica italiana : 1989) 1997;52(5):283-7.