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ibon alkorta, jose elguero
Computational chemistry group-IQM
Instituto de Química Médica
CSIC
2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994
2012
L. Hernandez-Folgado, J. M. Cumella, P. Morales, I. Alkorta, J. Elguero, N. Jagerovic
Tautomerism of hydroxychromenopyrazoles
J. Mol. Struct. 1015, 162-165 (2012)
DOI: 10.1016/j.molstruc.2011.07.031
P. Lopez-Tarifa, G. Sanchez-Sanz, I. Alkorta, J. Elguero, D. Sanz, A. Perona, R. M. Claramunt
The tautomeric structures of 3(5),3p(5p)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations
J. Mol. Struct. 1015, 138-146 (2012)
DOI: 10.1016/j.molstruc.2012.02.013
J. J. L. Gonzalez , F. P. Urena , J. R. A. Moreno , I. Mata , E. Molins , R. M. Claramunt , C. Lopez , I. Alkorta and J. Elguero
The chiral structure of 1H-indazoles in the solid state: a crystallographic, vibrational circular dichroism and computational study
New. J. Chem. 36, 749-758 (2012)
DOI: 10.1039/C2NJ20820B
2011
N. Fresno, R. Perez-Fernandez, P. Goya, M. L. Jimeno, I. Alkorta, J. Elguero, L. Menendez-Taboada, S. Garcia-Granda
Oxazolidinone cross-alkylation during Evans’ asymmetric alkylation reaction
Tetrahedon, 67, 9104-9111 (2011)
DOI: 10.1016/j.tet.2011.09.083
F. Blanco, I. Alkorta, J. Elguero
A theoretical study of the effect of copper(I) chloride on the azido/tetrazole isomerism
Tetrahedron 67, 8724-8730 (2011)
DOI: 10.1016/j.tet.2011.09.027
I. Alkorta, J. Elguero
Conformational analysis of N,N'-dinaphthyl heterocyclic carbenes: imidazol-2-ylidenes and imidazolin-2-ylidenes
Struct. Chem. 22, 1087-1094 (2011)
DOI: 10.1007/s11224-011-9799-7
N. Vanthuyne, C. Roussel, J. V. Naubron, N. Jagerovic, P. Morales Lazaro, I. Alkorta, J. Elguero
Determination of the absolute configuration of 1,3,5-triphenyl-4,5-dihydropyrazole enantiomers by a combination of VCD, ECD measurements, and theoretical calculations
Tetrahedron Asym. 22, 1120-1124 (2011).
DOI: 10.1016/j.tetasy.2011.06.003
A. C. Tome, A.M.S. Silva, I. Alkorta, J. Elguero
Atropisomerism and conformational aspects of meso-tetraarylporphyrins and related compounds
J. Porphyrins Phthalocyanines 15, 1-28 (2011)
DOI: 10.1142/S1088424611002994
R. M. Claramunt, C. Lopez, A. Lopez, C. Perez-Medina, M. Perez-Torralba, I. Alkorta, J. Elguero, G. Escames, D. Acuna-Castroviejo
Synthesis and biological evaluation of indazole derivatives
Eur. J. Med. Chem. 46, 1439-1447 (2011)
DOI: 10.1016/j.ejmech.2011.01.027
I. Alkorta, J. Elguero
A computational study of the conformation of heterocyclic systems related to biphenyl
Comput. Theor. Chem. 964, 25-31 (2011)
DOI: 10.1016/j.comptc.2010.11.030
A. Salgado, C. Varela, A. M. Garcia Collazo, F. Garcia, P. Pevarello, I. Alkorta, J. Elguero
Synthesis of [1,2,4]-triazolo[1,5-a]pyrimidines by Dimroth rearrangement of [1,2,4]-triazolo[4,3-a]pyrimidines: A theoretical and NMR study
J. Mol. Struct. 987, 13-24 (2011)
DOI: 10.1016/j.molstruc.2010.11.054
R. Ballesteros-Garrido, L. Bonnafoux, F. Blanco, R. Ballesteros, F. R. Leroux, B. Abarca, F. Colobert, I. Alkorta, J. Elguero
[1,2,3]Triazolo[1,5-a]pyridyl phosphines reflecting the influence of phosphorus lone pair orientation on spectroscopic properties
Dalton Trans. 40, 1387-1395 (2011)
DOI: 10.1039/C0DT01183E
D. Santa Maria, R. M. Claramunt, S. F. Vasilevsky, S. V. Klyatskaya, I. Alkorta, J. Elguero
High resolution NMR of free radicals: 13C magic angle spinning of two solid organic free radicals derived from 4,5-dihydro-1H-imidazol-3-oxide-1-oxyl and theoretical calculation of their NMR properties
ARKIVOC iii, 114-127 (2011)
P. Cabildo, R. M. Claramunt, C. Lopez, M. A. Garcia, M. Perez-Torralba, E. Pinilla, M. R. Torres, I. Alkorta, J. Elguero
Crystal and molecular structure of three biologically active nitroindazoles
J. Mol. Struct. 985, 75-81 (2011).
DOI: 10.1016/j.molstruc.2010.10.023
I. Alkorta, J. Elguero
Pyridinium-N-(2-pyridyl)aminides and related compounds: a theoretical study
ARKIVOC iii, 99-113 (2011)
2010
I. Alkorta,J. Elguero, R. M. Claramunt, C. Lopez, D. Sanz
A theoretical multinuclear NMR study of pyrazolylborates"
Het. Comm. 16, 261-268 (2010)
DOI: 10.1515/HC.2010.008
C. P. Frizzo, M. A. P. Martins, M. R. B. Marzari, P. T. Campos, R. M. Claramunt, M. A. Garcia, D. Sanz, I. Alkorta, J. Elguero
Structural Studies of 2-Methyl-7-substituted Pyrazolo[1,5-a]pyrimidines
J. Heterocyclic Chem., 47, 1259-1267 (2010)
DOI: 10.1002/jhet.377
M. Perez-Torralba, C. Lopez, C. Perez-Medina, R. M. Claramunt, E. Pinilla, M. R. Torres, I. Alkorta, J. Elguero
Fast degenerate double proton transfer in the solid state between two indazolinone tautomers
CrystEngComm, 12, 4052-4055 (2010).
DOI: 10.1039/C0CE00249F
I. Alkorta, J. Elguero, A. M.S. Silva. A. C. Tome
A theoretical study of the conformation of meso-tetraphenylporphyrin (TPPH2), its anions, cations and metal complexes (Mg2+, Ca2+ and Zn2+)
J. Porphyrins Phthalocyanines 14, 630-638 (2010)
DOI: 10.1142/S1088424610002409
I. Alkorta, J. Elguero
Conformational analysis of dibenzo[a,e]cyclooctadiene and three related heterocyclic compounds
Struct. Chem. 21, 885-891(2010)
DOI: 10.1007/s11224-010-9625-7
I. Alkorta, F. Blanco, J. Elguero
The azido-tetrazole tautomerism in azoles and its relationships with aromaticity and NMR properties
Tetahedron, 66, 5071-5081 (2010)
DOI: 10.1016/j.tet.2010.04.119
N. Jagerovic, C. G. Oliva, P. Goya, I. Alkorta, J. Elguero, R. Cuberes, A. Dordal
N-substituted-1,2,3-triazoles: synthesis, characterization and evaluation as cannabinoid ligands
Arkivoc, ii, 127-147 (2010).
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I. Alkorta, J. Elguero
A theoretical analysis of the conformational space of tris(2-methylbenzimidazol-1-yl)methane
Tet. Asymm. 21, 437-442 (2010)
DOI: 10.1016/j.tetasy.2010.02.023
I. Alkorta, F. Blanco, J. Elguero, R. M. Claramunt
The azido-tetrazole and diazo-1,2,3-triazole tautomerism in six-membered heteroaromatic rings and their relationships with aromaticity: Azines and perimidine
Tetrahedon, 66, 2863-2868 (2010)
DOI: 10.1016/j.tet.2010.02.035
I. Alkorta, F. Blanco, J. Elguero
A theoretical comparison of the chemical shifts of three related heterocycles: 1H-pyrazoles, 1H-1,2,4-triazoles and 1H-1,2,4-diazaphospholes
Theochem, 942, 1-6 (2010)
DOI: 10.1016/j.theochem.2009.11.024
G. P. A. Yap, R. M. Claramunt, C. Lopez, M.A. Garcia, C. Perez-Medina, I. Alkorta, J. Elguero
The structures of chiral and racemate campho[2,3-c]pyrazole: A combined crystallographic, solid-state NMR and computational study
J. Mol. Struc. 965, 74-81 (2010)
DOI: 10.1016/j.molstruc.2009.11.041
2009
R. Ballesteros-Garrido, F. Blanco, R. Ballesteros, F. R. Leroux, B. Abarca, F. Colobert, I. Alkorta, J. Elguero
3-(Pyridin-2-yl)[1,2,3]triazolo[1,5-a]quinoline: A Theoretical and Experimental Analysis of Ring-Chain Isomerisation
Eur. J. Org. Chem. 5765-5778 (2009)
DOI: 10.1002/ejoc.200900818
I. Alkorta, P. Goya, R. Perez-Fernandez, M. Alvarado, J. Elguero, S. Garcia-Granda, L. Menendez-Taboada
The structure of two pyrazole esters related to Rimonabant
J. Mol. Struct. 937, 10-15 (2009)
DOI: 10.1016/j.molstruc.2009.08.018
F. Blanco, I. Alkorta, J. Elguero
N-sigma versus pi configuration in mono- and bis-pyrrole and imidazole derivatives of alkaline earth metals
J. Phys. Org. Chem. 22, 747-755 (2009)
DOI: 10.1002/poc.1512
F. Blanco, I. Alkorta, J. Elguero
Theoretical studies of azapentalenes. Part 5: Bimanes
Tetrahedron 65, 6244-6250 (2009)
DOI: 10.1016/j.tet.2009.05.018
I. Alkorta, F. Blanco, J. Elguero
Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
Tetrahedron, 56, 5760-5766 (2009)
DOI: 10.1016/j.tet.2009.05.017
C. Pi, J. Elguero, L. Wan, I. Alkorta, W. Zheng, L. Weng, Z. Chen, L. Wu
1,2,4-Diazaphospholide Complexes of Tin(II): From Nitride Stannylene to Stannylenated Ammonium Ions
Chem. Eur. J. 15, 6581-6585 (2009)
DOI: 10.1002/chem.200900867
D. Santa Maria, R. M. Claramunt, F. Herranz, I. Alkorta, J. Elguero
A theoretical and experimental NMR study of (+)-biotin methyl ester
J. Mol. Struct. 920, 323-326 (2009)
DOI: 10.1016/j.molstruc.2008.11.027
I. Alkorta, M. Alvarado, J. Elguero, S. Garcia-Granda, P. Goya, L. Torre-Fernandez, L. Menendez-Taboada
Structural study of diarylazoles related to Rimonabant
J. Mol. Struct. 920 (2009) 82-89.
DOI: 10.1016/j.molstruc.2008.10.020
I. Alkorta, J. Elguero
How Aromaticity Affects the Chemical and Physicochemical Properties of Heterocycles: A Computational Approach
Top Heterocycl Chem 19, 155-202 (2009)
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2008
D. Sanz, R. M. Claramunt, I. Alkorta, J. Elguero, W.R. Thiel, T. Ruffer
A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles
New J. Chem. 32, 2225-2232 (2008).
DOI: 10.1039/b803855d
F. Blanco, I. Alkorta, J. Elguero, V. Cruz, B. Abarca, R. Ballesteros
[1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring-chain isomerization
Tetrahedon, 64, 11150-11158 (2008)
DOI: 10.1016/j.tet.2008.09.064
I. Alkorta, F. Blanco, J. Elguero
The use of a molecular balance derived from 5,5'-bipyrazole to calculate pi-pi stacking interactions
Tet. Lett. 49, 7246-7249 (2008).
DOI: 10.1016/j.tetlet.2008.09.131
E. M. Garcia-Frutos, B. Gomez-Lor, A. Monge, E. Gutierrez-Puebla, I. Alkorta, J. Elguero
Synthesis and Preferred All-syn Conformation of C3-Symmetrical N-(Hetero)arylmethyl Triindoles
Chem. Eur. J. 14, 8555-8561 (2008)
DOI: 10.1002/chem.200800911
F. Blanco, I. Alkorta, J. Elguero
The Structure of Alkali Metal Derivatives of Azoles: N-sigma versus pi Structures"
J. Phys. Chem. A, 112, 7682-7688 (2008)
DOI: 10.1021/jp801936v
I. Alkorta, F. Blanco, J. Elguero
Proton transfer in C-halogen pyrazole cyclamers. A theoretical study
Struct. Chem. 19, 191-198 (2008)
Doi: 10.1007/s11224-007-9271-x
I. Alkorta, F. Blanco, J. Elguero
Application of Free-Wilson matrices to the analysis of the tautomerism and aromaticity of azapentalenes: a DFT study
Tetrahedron, 64, 3826-3836 (2008).
Doi: 10.1016/j.tet.2008.01.141
E. Cavero, R. Gimenez, S. Uriel, E. Beltran, J.L. Serrano, I. Alkorta, J. Elguero
The Boat Conformation in Pyrazaboles. A Theoretical and Experimental Study
Cryst. Growth Des., 8, 838-847 (2008).
Doi: 10.1021/cg0702939
I. Alkorta, F. Blanco, J. Elguero
Heteropentalenes aromaticity: A theoretical study
J. Mol. Struc.:THEOCHEM 851, 75–83 (2008).
Doi: 10.1016/j.theochem.2007.10.037
M. S. Rodríguez-Morgade, C. G. Claessens, A. Medina, D. González-Rodríguez, E. Gutiérrez-Puebla, A. Monge, I. Alkorta, J. Elguero, T. Torres
Synthesis, Characterization, Molecular Structure and Theoretical Studies of Axially Fluoro-Substituted Subazaporphyrins
Chem. Eur. J. 14, 1342-1350 (2008).
Doi: 10.1002/chem.200701542
2007
F. Blanco, I. Alkorta, K. Zborowski, J. Elguero
Substitution effects in N-pyrazole and N-imidazole derivatives along the periodic table
Struct. Chem. 18, 965-975 (2007)
Doi: 10.1007/s11224-007-9237-z
K. Zborowski, I. Alkorta, J. Elguero
Substitution effects in phenyl and N-pyrrole derivatives along the periodic table
Struct. Chem. 18, 797-805 (2007)
Doi: 10.1007/s11224-007-9245-z
A. Lévai, A. M. S. Silva, J. A. S. Cavaleiro, J. Elguero, I. Alkorta, J. Jeko
Synthesis of 4-Aryl-3(5)-(2-hydroxyphenyl)pyrazoles by Reaction of Isoflavones and their 4-Thio Analogues with Hydrazine Derivatives
Aust. J. Chem., 60, 905–914 (2007)
D. Sanz, R.M. Claramunt, I. Alkorta, J. Elguero
The use of chemical shifts vs. coupling constants for studying tautomerism: a combined experimental and theoretical approach
Struct. Chem. 18, 703-708 (2007).
Doi: 10.1007/s11224-007-9208-4
I. Alkorta, P. Goya, J. Elguero, S.P. Singh
Review: A simple approach to the tautomerism of aromatic heterocycles"
Nat. Acad. Sci. Let. 30, 139-159 (2007).
L. Wan, I. Alkorta, J. Elguero, J. Sun, W. Zheng
The structural and theoretical study of 1H-3,5-di-phenyl-1,2,4-diazaphosphole in the solid state
Tetrahedron, 63, 9129-9133 (2007)
Doi: 10.1016/j.tet.2007.06.069
S. Trofimenko, G. P. A. Yap, F. A. Jove, R. M. Claramunt, M. A. García, M. D. Santa Maria, I. Alkorta, J. Elguero
Structure and tautomerism of 4-bromo substituted 1H-pyrazoles
Tetrahedron, 63, 8104–8111 (2007).
Doi: 10.1016/j.tet.2007.06.007
J. Teichert, P. Oulié, K. Jacob, L. Vendier, M. Etienne, R. M. Claramunt, C. López, C. Pérez Medina, I. Alkorta, J. Elguero
The structure of fluorinated indazoles: the effect of the replacement of a H by a F atom on the supramolecular structure of NH-indazoles
New. J. Chem. 31, 936-946 (2007)
Doi: 10.1039/b617988f
C. López, R. M. Claramunt, M. A. García, E. Pinilla, M. R. Torres, I. Alkorta, J. Elguero
Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O-H•••N Hydrogen Bonds
Crystal Growth & Design, 7, 1176-1184 (2007).
Doi: 10.1021/cg0701527
D. Sanz , R. M. Claramunt, A. Saini, V. Kumar , R. Aggarwal, S. P. Singh, I. Alkorta, J. Elguero
Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H, 13C, 15N, 19F) and DFT approach to their structural assignment”
Mag. Reson. Chem. 45, 513 – 517 (2007).
Doi: 10.1002/mrc.1992
M. Pérez-Torralba, R. M. Claramunt, I. Alkorta, J. Elguero
Double addition of azoles to glyoxal: characterization of the bis-adducts and theoretical study of their structure
Arkivoc (xii) 55-66 (2007).
Download it from the Arkivoc web page, it is free!!
2006
A.Lévai, A. M. S. Silva, J.A. S. Cavaleiro, I. Alkorta, J. Elguero, J.Jeko
Synthesis of Pyrazoles by Treatment of 3-Benzylchromones, 3-Benzylflavones and Their 4-Thio Analogues with Hydrazine
Eur. J. Org. Chem. 2006, 2825-2832.
Doi: 10.1002/ejoc.200600043
P. Navarro, F. Reviriego, I. Alkorta, J. Elguero, C. López , R. M. Claramunt , E. García-España
The structure of ammonium pyrazolates in the solid state
Magn. Reson. Chem. 44, 1067–1072 (2006)
Doi: 10.1002/mrc.1897
I. Alkorta, J. Elguero, J.F. Liebman
The annular tautomerism of imidazoles and pyrazoles: the possible existence of non-aromatic forms
Struc. Chem. 17, 439-444 (2006)
Doi: 10.1007/s11224-006-9065-6
I. Alkorta, J. Elguero
Theoretical models of directional proton molecular transport
Org. Biomol. Chem. 4, 3096–3101 (2006)
I. Alkorta, J. Elguero
The calculated enthalpies of nine pyrazole anions, cations, and radicals: a comparison with experiment
Tetrahedron 62, 8683-8686 (2006)
Doi: 10.1016/j.tet.2006.07.002
I. Alkorta, K. Zborowski, J. Elguero
Phosphole, pyrrole, and their tetrahydro derivatives: A theoretical study of their properties
Struc. Chem. 17, 13-17 (2006)
Doi: 10.1007/s11224-006-9031-3
E. Pinilla, M. R. Torres, R. M. Claramunt, D. Sanz, R. Prakash, S. P. Singh, I. Alkorta, J. Elguero
The structure of 2,3-dihydro-3-(2,4-dioxo-6-methylpyran-3-ylidene)-2-(2-nitrobenzyl)-1,4-benzothiazine and the problem of orthogonal interactions.
ARKIVOC ii, 136-142 (2006).
F. Fernández, O. Caamaño, M. D. García, I. Alkorta, J. Elguero
Regioselectivity in the formation of norbornene-fused pyrazoles: preparation of 1-substituted derivatives of 4,5,6,7-tetrahydro-1H-4,7-methanoindazole.
Tetrahedron 62, 3362-3369 (2006).
Doi: 10.1016/j.tet.2006.01.059
I. Alkorta, J. Elguero, C. Foces-Foces, Lourdes Infantes
Classification of hydrogen-bond motives in crystals of NH-pyrazoles: a mixed empirical and theoretical approach
ARKIVOC ii, 15-30 (2006)
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2005
I. Alkorta, J. Elguero
A Theoretical Study on the Tautomerism of C-Carboxylic and Methoxycarbonyl Substituted Azoles.
Struct. Chem. 16, 507-514 (2005).
Doi: 10.1007/s11224-005-4550-x
B. Abarca, I. Alkorta, R. Ballesteros, F. Blanco, M. Chadlaoui, J. Elguero, M. Mojarrad
3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring–chain isomerization.
Org. Biomol. Chem. 3, 3905-3910 (2005).
Doi: 10.1039/b510535h
G. P. A. Yap, F. A. Jové, R. M. Claramunt, D. Sanz, I. Alkorta, J. Elguero
The X-Ray Molecular Structure of 1-(2?,4?-Dinitrophenyl)-1,2,3-triazole and the Problem of the Orthogonal Interaction Between a 'Pyridine-Like' Nitrogen and a Nitro Group
Aust. J. Chem. 58, 817-822 (2005).
I. Alkorta, J. Elguero
Barriers to the intramolecular N- to N-transfer of different groups in pyrazoles: Prototropy vs. Elementotropy
Het. Chem. 16, 628-636 (2005).
Doi: 10.1002/hc.20163
D. Sanz, R. M. Claramunt, S. P. Singh, V. Kumar, R. Aggarwal, J. Elguero, I. Alkorta
The structure of the products of condensation of hydroxylamine with trifluoromethyl-b-diketones: assignments of the diastereotopic protons of the 4-methylene group in 5-hydroxy-5-trifluoromethyl-D2-isoxazolines
Mag. Res. Chem. 43, 1040-1043 (2005).
Doi: 10.1002/mrc.1676
I. Alkorta, J. Elguero
Theoretical estimation of the annular tautomerism of indazoles
J. Phys. Org. Chem. 18, 719–724 (2005).
Doi: 10.1002/poc.923
O. Prakash, A. Kumar, A. Sadana, R. Prakash, S. P. Singh, R. M. Claramunt, D. Sanz, I. Alkorta, J. Elguero
Study of the reaction of chalcone analogs of dehydroacetic acid and o-aminothiophenol: synthesis and structure of 1,5-benzothiazepines and 1,4-benzothiazines
Tetrahedron 61, 6642–6651 (2005)
Doi: 10.1016/j.tet.2005.03.035
R. M. Claramunt, M. A. García, C. López, S. Trofimenko, G. P. A. Yap, I. Alkorta, J. Elguero
The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution
Mag. Res. Chem. 43, 89-91 (2005)
Doi: 10.1002/mrc.1481
2004
I. Alkorta, J. Elguero, N. Jagerovic, A. Fruchier, G. P. A. Yap
Study of the Structure of 1-Hydroxymethylindazole and 1-Hydroxymethylbenzotriazole by X-ray crystallography, Multinuclear NMR in Solution and DFT Calculations
J. Heterocyclic Chem., 41, 285-289 (2004).
A. Barros, A. M. S. Silva, I. Alkorta, J. Elguero
Synthesis, experimental and theoretical NMR study of 2?-hydroxychalcones bearing a nitro substituent on their B ring
Tetrahedron, 60, 6513-6521 (2004)
Doi: 10.1016/j.tet.2004.06.005
W. Holzer, C. Kautsch, C. Laggner, R. M. Claramunt, M. Pérez-Torralba, Ibon Alkorta and José Elguero
On the tautomerism of pyrazolones: the geminal 2J[pyrazole C-4,H-3(5)] spin coupling constant as a diagnostic tool
Tetrahedron, 60, 6791-6805 (2004).
Doi: 10.1016/j.tet.2004.06.039
A. Lévai, A.M.S. Silva, D.C.G.A. Pinto, J.A.S. Cavaleiro, I. Alkorta, J. Elguero, J. Jekö
Synthesis of Pyrazolyl-2-pyrazolines by Treatment of 3-(3-Aryl-3-oxopropenyl)-chromen-4-ones with Hydrazine and Their Oxidation to Bis(pyrazoles)
Eur. J. Org. Chem. 2004, 4672-4679.
Doi: 10.1002/ejoc.200400465
G. P. A. Yap, I. Alkorta, N. Jagerovic , J. Elguero
The structure of two 1-(nitrophenyl)-D2-pyrazolines: A crystallographic and theoretical study
Aust. J. Chem. 57, 1103-1108 (2004).
Doi: 10.1071/CH04142
G. P. A. Yap, I. Alkorta, J. Elguero, N. Jagerovic
The structure of 1,1,3-trimethyl-D2-pyrazolinium perchlorate: an X-ray crystallographic and GIAO/DFT multinuclear NMR study
Spectroscopy Int. J., 18, 605-611 (2004)
R. E. Trifonov, I. Alkorta, V. A. Ostrovskii, J. Elguero
A theoretical study of the tautomerism and ionization of 5-substituted NH-tetrazoles.
THEOCHEM, 668, 123-132 (2004)
C. Dardonville, M.-L. Jimeno, I. Alkorta, J. Elguero
Homoheteroaromaticity: the case study of azepine and dibenzazepine.
Org. Biomol. Chem., 2, 1587-1591 (2004)
F. Langa, P. de la Cruz, J. L. Delgado, M. M. Haley, L. Shirtcliff, I. Alkorta, J. Elguero
The structure of p-nitrophenylhydrazones of aldehydes: the case of the p-nitro-phenylhydrazone of 2-diethylamino-5-methoxy-2H-indazole-3-carboxaldehyde
J. Mol. Struct., 699, 17-21 (2004)
I. Alkorta, J. Elguero, N. Jagerovic, A. Fruchier, G. P. A. Yap
Study of the Structure of 1-Hydroxymethylindazole and 1-Hydroxymethylbenzotriazole by X-ray crystallography, Multinuclear NMR in Solution and DFT Calculations.
J. Heterocycl. Chem., 41, 285-289 (2004)
A. Frideling, R. Faure, J.-P. Galy, A. Kenz, I. Alkorta, J. Elguero
Tetrahydroacridin-9-ones, 9-chlorotetrahydroacridines, 9-amino- tetrahydroacridines and 9-(pyrazol-1-yl)-tetrahydroacridinines derived from chiral cyclanones.
Eur. J. Med. Chem., 39, 37-48, (2004)
I. Alkorta, N. Jagerovic, J. Elguero
Theoretical study of cyameluric acid and related compounds.
ARKIVOC iv, 130-136, (2004)
C. Dardonville, M. L. Jimeno, I. Alkorta, J. Elguero
The behavior of 5H-dibenz[b,f]azepine dissolved in sulfuric acid
ARKIVOC ii, 206-212 (2004)
2003
M. H. Holschbach, D. Sanz, R. M. Claramunt, L. Infantes, S. Motherwell, P. R. Raithby, M. L. Jimeno, D. Herrero, I. Alkorta, N. Jagerovic, J. Elguero
The structure of a 4-Nitroso-5-aminopyrazole and Its Salts: Tautomerism, Protonation and E/Z Isomerism.
J. Org. Chem., 68, 8831-8837(2003)
M. L. Jimeno, I. Alkorta,C. Cano, N. Jagerovic, P. Goya, J. Elguero, C. 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.
Chem. Pharm. Bull., 51, 929-934 (2003)
A. Sánchez-Migallón, A. de la Hoz, C. López, R. M. Claramunt, L. Infantes, S. Motherwell, K. Shankland, H. Nowell, I. Alkorta, J. Elguero
The Structure of N1-Hydroxylophine N3-Oxide (=1-Hydroxy-2,4,5-triphenyl-1H-imidazole 3-Oxide) in the Solid State.
Helv. Chim. Acta, 86, 1026-1039, (2003)
R. M. Claramunt, C. López, M. A. García, G. S. Denisov, I. Alkorta, J. Elguero
Protonation and phase effects on the NMR chemical shifts of imidazoles and pyrazoles: experimental results and GIAO calculations.
New. J. Chem. 27, 734-742, (2003)
2002
N. Jagerovic, M. L. Jimeno, I. Alkorta, J. Elguero, R. M. Claramunt
An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution
Tetrahedron, 58, 9089-9094, (2002)
R. M. Claramunt, P. Cornago, D. Sanz, M. D. Santa María, C. Foces-Foces, I. Alkorta, J. Elguero
1-Benzoylazoles: an experimental (NMR and crystallography) and theoretical study.
J. Mol. Struct., 605, 199-212 (2002).
R. Faure, A. Frideling, J.-P. Galy, I. Alkorta, J. Elguero
Synthesis, 1H and 13C NMR study of pyrazoles derived from chiral cyclohexanones (3-methylcyclohexanone, menthone, pulegone, dihydrocarvone and carvone).
Heterocycles, 57, 307-316 (2002).
2001
R.M. Claramunt, C. López, A. Schmidpeter, A. Willhalm, J. Elguero, I. Alkorta
13C and 15N NMR shieldings of 1,2,4-diazaphospholes in the solid state and in solution.
Spectroscopy, 15, 27-32 (2001)
R. M. Claramunt, C. López, M. A. García, M. D. Otero, M. R. Torres, E. Pinilla, S. H. Alarcón, I. Alkorta, J. Elguero
The structure of halogeno-1,2,4-triazoles in the solid state and in solution.
New J. Chem., 25, 1061-1068 (2001).
I. Alkorta, J. Elguero
A Density Functional Theoretical Study of the Influence of Cavities and Water Molecules on Tautomerism: the Case of Pyridones and 1,2,4-Triazoles Linked to Crown Ethers and Esters.
J. Heterocycl. Chem., 38, 1387-1391 (2001).
R. M. Claramunt, D. Sanz, I. Alkorta, J. Elguero, C. Foces-Foces, A. L. Llamas-Saiz
Ab initio Study of Azolides: Energetic and Spectroscopic Properties.
J. Heterocycl. Chem., 38, 443-450 (2001).
C. Foces-Foces, A. Echevarría, N. Jagerovic, I. Alkorta, J. Elguero, U. Langer, O. Klein, M. Minguet-Bomvehí, H.-H. Limbach
A Solid-State NMR, X-ray Diffraction, an ab initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains.
J. Am. Chem. Soc., 123, 7898-7906 (2001).
J.-L. M. Abboud, C. Foces-Foces, R. Notario, R. E. Trifonov, A. P. Volovodenko, V. A. Ostrovskii, I. Alkorta, J. Elguero
Basicity of N-H and N-Methyl-1,2,3-triazoles in the Gas Phase, Solution and Solid State: An Experimental and Theoretical Study.
Eur. J. Org. Chem., 16, 3013-3024 (2001)
2000
C. Foces-Foces, I. Alkorta, J. Elguero
"Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study"
Acta Cryst. B56, 1018-1028, (2000)
Jose M. Orza, M. Victoria Garcia, Ibon Alkorta and Jose Elguero
"Vibrational spectra of 3,5-dimethylpyrazole and deuterated derivatives"
Spect. Acta A, 56, 1469-1498 (2000)
Ibon Alkorta, Emmanuel Gonzalez, Nadine Jagerovic, Jose Elguero, Robert Flammang
"Basicity of 1-nitroaryl-4,5-dihydropyrazoles: pKa measurements and theoretical calculations"
J. Phys. Org. Chem. 13, 372-381 (2000)
R.E. Trifonov, I. Alkorta, V.A. Ostrovskii, and J. Elguero
"A theoretical Study of the 1,2,3-Triazolo-Iminodiazomethane Isomerism in the Gas Phase"
Heterocycles 52, 291 (2000).
1999
Christophe Dardonville, Isabel Rozas and Ibon Alkorta
" Similarity Studies on Guanidinium, Imidazolinium and Imidazolium Cations: Towards New Bradykinin Antagonists "
J. Mol. Graph. & Model. 16, 150-156 (1999)
Pilar Cabildo, Dionisia Sanz, Rosa M. Claramunt, Susan A. Bourne, Ibon Alkorta, and Jose Elguero
" Synthesis and Structural Studies of Some [14]Paracyclo-bis-(1,2)pyrazolium- and (1,3)imidazolium-phanes "
Tetrahedron, 55, 2327-2340 (1999).
R. M. Claramunt, I. Alkorta, and J. Elguero
"Fluoropyrazoles: an ab initio study"
Heteocycles, 51, 355-360 (1999).
G.I. Iranzo, E.L. Moyano, I. Rozas, C. Dardonville and J. Elguero
"An experimental (Flash Vacuum Pyrolisis) and theoretical study of the tautomerism of pyrazolinones at high temperatures"
J. Chem. Soc. Perkin 2, 211-216 (1999).
1998
C. Dardonville, J. Elguero, I. Rozas, C. Fernandez-Castaño, C. Foces-Foces and I. Sobrados.
"Tautomerism of 1-(2',4'-dinitrophenyl)-3-methyl-2-pyrazolin-5-one: Theoretical calculations, solid and solution NMR studies and X-ray crystallography "
New J. Chem. in press (1998).
I. Alkorta and J. Elguero
"1,2-Proton shifts in pyrazole and related systems: a computational study of [1,5]-sigmatropic migrations of hydrogen and related phenomena"
J. Chem. Soc. Perkin II, 1998, 2497-2503
L. Infantes, C. Foces-Foces, R. M. Claramunt, C. Lopez, J. Elguero
Tautomerism of NH-pyrazolinones in the solid state: the case of 3(5)-ethoxycarbonyl-5(3)-hydroxypyrazole.
J. Mol. Struct., 447, 71-79 (1998).
1997
M. Ramos, I. Alkorta and J. Elguero
" The Mills-Nixon effect on enol-enol tautomerism in beta-dicarbonyl compounds and on annular tautomerism in NH-pyrazoles: a semi-empirical study"
Tetrahedron, 53, 1403-1410 (1997)
I. Alkorta and J. Elguero
"Tautomerism and Mills-Nixon-like effect in pyrazols"
Structural Chemistry, 8, 189-195 (1997).
J. M. Orza, O. Mo, M. Yañez, and J. Elguero
Vibrational spectra of N-methylpyrazole: an experimental and theoretical study.
Spectrochim. Acta, 53, 1383-1398 (1997).
C. Foces-Foces, A. L. Llamas-Saiz, M. Menendez, N. Jagerovic, and J. Elguero
Structure of 3-nitropyrazole in solution and in the solid state.
J. Phys. Org. Chem., 10, 637-645 (1997).
J. L. G. De Paz, J. Elguero, C. Foces-Foces, A. L. Llamas-Saiz, F. Aguilar- Parrilla, O. Klein, and H.-H. Limbach
Theoretical study of the structure and tautomerism of N1-unsubstituted pyrazoles in the solid state.
J. Chem. Soc., Perkin Trans. 2, 101-109 (1997).
1996
I. Rozas and M. Martin.
"Molecular lipophilic potential on van der Waals surfaces as a tool in the study of 4-alkylpyrazoles"
J. Chem. Inf. Computer Sci., 36, 872-878 (1996).
J. Catalan, J. L. G. De Paz, and J. Elguero
Importance of aromaticity on the relative stabilities of indazole annular tautomers: an ab initio study.
J. Chem. Soc., Perkin Trans. 2, 57-60 (1996).
1995
O. Mo, M. Yañez, A. L. Llamas-Saiz, C. Foces-Foces, and J. Elguero
Ab initio study of the effect of N-substituents on the properties of pyrazoles.
Tetrahedron, 51, 7045-7062 (1995).
S. Blanco, J. C. Lopez, J. L. Alonso, O. Mo, M. Yañez, N. Jagerovic, and J. Elguero
Microwave spectra and ab initio calculations of 1-nitropyrazole
J. Mol. Struct., 344, 241-250 (1995).
A. L. Llamas-Saiz, C. Foces-Foces, O. Mo, M. Yañez, E. Elguero, and J. Elguero
The geometry of pyrazole: a test for ab initio calculations.
J. Comput. Chem., 16, 263-272 (1995).
A. El Hammadi, M. E. Mouhtadi, R. Notario, A. Werner, and J. Elguero
Theoretical calculations on pyrazole derivatives. Part 2. Effect of cationic C-Substituents (NH3+ and N2+) on the basicity and tautomerism of pyrazoles.
J. Chem. Soc., Perkin Trans. 2, 379-383 (1995).
A. El Hammadi, M. El Mouhtadi, R. Notario, J. L .M. Abboud, and J. Elguero
Theoretical calculations on pyrazole derivatives. Part 1. the effect of c-substituents on the protonation enthalpies of 102 NH-pyrazoles and 54 N-methylpyrazoles.
J. Chem. Res., S, 172-173 (1995).
1994
I. Rozas and M. Martin.
"Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition"
J. Molec. Graph., 12, 267-274 (1994).
For reprints contact us:
ibon alkorta, jose elguero
Instituto de Quimica Medica (CSIC)
Juan de la Cierva, 3
28006-Madrid
Spain