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1

Enthalpies of combustion, heat capacities,and enthalpies of vaporisation of 1-phenylimidazole and 1-phenylpyrazole

Manuel A.V Ribeiro da Silva, Maria das Dores M.C Ribeiro da Silva, M.Agostinha R Matos, Pilar Jiménez, M Victoria Roux, M.A Martin-Luengo, José Elguero, Rosa Claramunt, Pilar Cabildo

Journal:

The Journal of Chemical Thermodynamics

Année:

2000

Langue:

english

Fichier:

PDF, 109 KB

english, 2000

2

Microwave-Assisted Synthesis and Dynamic Behaviour of N2,N4,N6-Tris(1H-pyrazolyl)-1,3,5-triazine-2,4,6-triamines

Ángel Díaz-Ortiz, José Elguero, Antonio de la Hoz, Agustín Jiménez, Andrés Moreno, Sergio Moreno, Ana Sánchez-Migallón

Journal:

Molecular Informatics

Année:

2005

Langue:

english

Fichier:

PDF, 310 KB

english, 2005

3

From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems

Espinosa, Enrique, Alkorta, Ibon, Elguero, José, Molins, Elies

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 434 KB

english, 2002

4

Theoretical studies of aza analogues of platonic hydrocarbons.: Part III. Dodecahedrane and its aza derivatives

Ibon Alkorta, José Elguero, Isabel Rozas, Alexandru T. Balaban

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1991

Langue:

english

Fichier:

PDF, 762 KB

english, 1991

5

Electrostatic proximity effects in the relative basicities and acidities of pyrazole, imidazole, pyridazine, and pyrimidine

Taft, Robert W., Anvia, Frederick., Taagepera, Mare., Catalan, Javier., Elguero, Jose.

Journal:

Journal of the American Chemical Society

Année:

1986

Langue:

english

Fichier:

PDF, 382 KB

english, 1986

6

Polarizability effects on the aqueous solution basicity of substituted pyridines

Abboud, Jose Luis M., Catalan, Javier, Elguero, Jose, Taft, Robert W.

Journal:

Journal of Organic Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 843 KB

english, 1988

7

Combined variable-temperature and variable-field 15N cross-polarization magic angle spinning NMR study of 15N,14N residual dipolar coupling in pyrazole derivatives

Sergio H. Alarcón, José A. Jiménez, Rosa M. Claramunt, Hans-Heinrich Limbach, José Elguero

Journal:

Magnetic Resonance in Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 88 KB

english, 2000

8

Polymorphism vs. Desmotropy: The Cases of 3-Phenyl- and 5-Phenyl- 1H-pyrazoles and 3-Phenyl-1H-indazole

María Angeles García, Concepción López, Rosa M. Claramunt, Ahmed Kenz, Marcel Pierrot, José Elguero

Journal:

Helvetica Chimica Acta

Année:

2002

Langue:

english

Fichier:

PDF, 187 KB

english, 2002

9

Another Possible Carbon Allotrope

José Elguero, Concepción Foces-Foces, Antonio L. Llamas-Saiz

Journal:

Bulletin des Sociétés Chimiques Belges

Année:

1992

Langue:

english

Fichier:

PDF, 175 KB

english, 1992

10

On the Tautomerism of 2-Phenacyl-4-pyrimidinones and Related Compounds

José Elguero, Pilar Goya, Ana Martinez, Isabel Rozas

Journal:

European Journal of Inorganic Chemistry

Année:

1989

Langue:

english

Fichier:

PDF, 542 KB

english, 1989

11

ChemInform Abstract: Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State — An Experimental and Theoretical Study.

Jose-Luis M. Abboud, Concepcion Foces-Foces, Rafael Notario, Rostislav E. Trifonov, Anna P. Volovodenko, Vladimir A. Ostrovskii, Ibon Alkorta, Jose Elguero

Journal:

Année:

2002

Fichier:

PDF, 25 KB

2002

12

The tautomerism of 1,2,3-triazole, 3(5)-methylpyrazole and their cations

Javier Catalán, Marta Sánchez-Cabezudo, José Luis G. De Paz, José Elguero, Robert W. Taft, Frederick Anvia

Journal:

Journal of Computational Chemistry

Année:

1989

Langue:

english

Fichier:

PDF, 656 KB

english, 1989

13

The tautomerism of Omeprazole in solution: a 1H and 13C NMR study

Rosa M. Claramunt, Concepción López, Ibon Alkorta, José Elguero, Rong Yang, Steve Schulman

Journal:

Magnetic Resonance in Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 90 KB

english, 2004

14

Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?

Janet E. Del Bene, Ibon Alkorta, José Elguero

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 341 KB

english, 2011

15

A theoretical and NMR experimental study of N1,N3-di(3-aminoacridin-6-yl)-isophthalamide and N2,N6-di(3-aminoacridin-6-yl)-2,6-dicarboxamide

Yohann Benchabane, Gérard Boyer, Stéphane Humbel, Ibon Alkorta, José Elguero

Journal:

Journal of Molecular Structure

Année:

2009

Langue:

english

Fichier:

PDF, 425 KB

english, 2009

16

Study of the reaction of chalcone analogs of dehydroacetic acid and o-aminothiophenol: synthesis and structure of 1,5-benzothiazepines and 1,4-benzothiazines

Om Prakash, Ajay Kumar, Anil Sadana, Richa Prakash, Shiv P. Singh, Rosa M. Claramunt, Dionisia Sanz, Ibon Alkorta, José Elguero

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 372 KB

english, 2005

17

A theoretical study of the tautomerism and ionization of 5-substituted NH-tetrazoles

Rostislav E Trifonov, Ibon Alkorta, Vladimir A Ostrovskii, José Elguero

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2004

Langue:

english

Fichier:

PDF, 209 KB

english, 2004

18

A comparative ab initio study of SF6⋯X− and CF4⋯X− complexes (X =  H, F, Cl, CN, NC, N3 and NCO)

Mohammad Solimannejad, Ibon Alkorta, José Elguero

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2007

Langue:

english

Fichier:

PDF, 287 KB

english, 2007

19

Field effects on dihydrogen bonded systems

Isabel Rozas, Ibon Alkorta, José Elguero

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 373 KB

english, 1997

20

Equilibre acido-base dans les diazoazoles

Par Jaume Vilarrasa, Enrique Meléndez, José Elguero

Journal:

Tetrahedron Letters

Année:

1974

Fichier:

PDF, 133 KB

1974

21

Long-Acting Fentanyl Analogues: Synthesis and Pharmacology of N-(1-Phenylpyrazolyl)-N-(1-phenylalkyl-4-piperidyl)propanamides

Nadine Jagerovic, Carolina Cano, José Elguero, Pilar Goya, Luis F Callado, J Javier Meana, Rocı́o Girón, Raquel Abalo, David Ruiz, Carlos Goicoechea, M.ª Isabel Martı́n

Journal:

Bioorganic & Medicinal Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 211 KB

english, 2002

22

What determines the sign of the Fermi-contact contribution to the NMR spin–spin coupling constant?

Janet E. Del Bene, José Elguero

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 203 KB

english, 2003

23

Dissociation Energies and Rotational Barriers About CC Single, Double, and Triple Bonds: A Hybrid HF-DFT Approach (Becke3LYP/6-311++G**)

Ibon Alkorta, José Elguero

Journal:

Structural Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 300 KB

english, 1998

24

Orientation de la réaction d'alkylation des pyrazoles dans des conditions neutres et en catalyse par transfert de phase

Georges Tarrago, Abdelkrim Ramdani, JosÉ Elguero, Modesta Espada

Journal:

Journal of Heterocyclic Chemistry

Année:

1980

Fichier:

PDF, 323 KB

1980

25

Theoretical studies of aza analogues of platonic hydrocarbons: Part 1. Cubane and its aza derivatives

Ibon Alkorta, Jose Elguero, Isabel Rozas, Alexandru T. Balaban

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 492 KB

english, 1990

26

Theoretical studies on aza-analogs of platonic hydrocarbons: Part II. Tetrahedrane and its azaderivatives

Ibon Alkorta, Jose Elguero, Isabel Rozas, Alexandru T. Balaban

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1992

Langue:

english

Fichier:

PDF, 859 KB

english, 1992

27

The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes

Ibon Alkorta, Isabel Rozas, José Elguero

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1998

Langue:

english

Fichier:

PDF, 106 KB

english, 1998

28

Theoretical study of the mutarotation of erythrose and threose: acid catalysis

Azofra, Luis Miguel, Alkorta, Ibon, Elguero, José

Journal:

Carbohydrate Research

Année:

2013

Langue:

english

Fichier:

PDF, 767 KB

english, 2013

29

Theoretical study of the HXYH dimers (X, Y = O, S, Se). Hydrogen bonding and chalcogen–chalcogen interactions

Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José

Journal:

Molecular Physics

Année:

2011

Langue:

english

Fichier:

PDF, 251 KB

english, 2011

30

Basicity and acidity of azoles: the annelation effect in azoles

Catalan, Javier., Claramunt, Rosa Maria., Elguero, Jose., Laynez, Jose., Menendez, Margarita., Anvia, Frederick., Quian, J. H., Taagepera, Mare., Taft, Robert W.

Journal:

Journal of the American Chemical Society

Année:

1988

Langue:

english

Fichier:

PDF, 822 KB

english, 1988

31

Intramolecular Hydrogen Bonds in o rtho -Substituted Hydroxybenzenes and in 8-Susbtituted 1-Hydroxynaphthalenes: Can a Methyl Group Be an Acceptor of Hydrogen Bonds?

Rozas, Isabel, Alkorta, Ibon, Elguero, Jose

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 183 KB

english, 2001

32

Ab Initio Study of the Structural, Energetic, Bonding, and IR Spectroscopic Properties of Complexes with Dihydrogen Bonds

Alkorta, Ibon, Elguero, José, Mó, Otilia, Yáñez, Manuel, Del Bene, Janet E.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 63 KB

english, 2002

33

Novel antiobesity agents: Synthesis and pharmacological evaluation of analogues of Rimonabant and of LH21

Alvarado, Mario, Decara, Juan, Luque, María Jesús, Hernandez-Folgado, Laura, Gómez-Cañas, María, Gómez-Ruiz, María, Fernández-Ruiz, Javier, Elguero, José, Jagerovic, Nadine, Serrano, Antonia, Goya, Pi

Journal:

Bioorganic & Medicinal Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 466 KB

english, 2013

34

Thermodynamic basicity vs. kinetic basicity of diazoles (imidazoles and pyrazoles)

Chen, Lin Zhi, Flammang, Robert, Maquestiau, Andre, Taft, Robert W., Catalan, Javier, Cabildo, Pilar, Claramunt, Rosa M., Elguero, Jose

Journal:

Journal of Organic Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 521 KB

english, 1991

35

Proton, carbon-13, and fluorine-19 NMR study of N-arylpyridinium salts: Attempted calculations of the σ1 and σR0 values for N-pyridinium substituents

Claramunt, Rosa Maria, Elguero, José

Journal:

Collection of Czechoslovak Chemical Communications

Année:

1981

Langue:

english

Fichier:

PDF, 3.67 MB

english, 1981

36

Effect of the replacement of a methyl by a trifluoromethyl group on the acid-base properties of pyrazoles

Elguero, Jose, Yranzo, Gloria I., Laynez, Jose, Jimenez, Pilar, Menendez, Margarita, Catalan, Javier, De Paz, Jose Luis G., Anvia, Frederick, Taft, Robert W.

Journal:

Journal of Organic Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 775 KB

english, 1991

37

(E)-3-Halo-2-styryl-4H-chromen-4-ones: synthesis and transformation to novel pyrazoles

Ferreira, Joana P.A., Silva, Vera L.M., Elguero, José, Silva, Artur M.S.

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 727 KB

english, 2013

38

High resolution 13 C nuclear magnetic resonance spectra of solid pyrazoles. Application to annular tautomerism

Faure, Robert, Vincent, Émile-Jean, Rousseau, André, Claramunt, Rose Maria, Elguero, José

Journal:

Canadian Journal of Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 272 KB

english, 1988

39

Structures, Binding Energies, and Spin–Spin Coupling Constants of Geometric Isomers of Pnicogen Homodimers (PHFX) 2 , X = F, Cl, CN, CH 3 , NC

Del Bene, Janet E., Alkorta, Ibon, Sanchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Année:

2012

Langue:

english

Fichier:

PDF, 777 KB

english, 2012

40

The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations

Alkorta, Ibon, Claramunt, Rosa M., Elguero, José, Ferraro, Marta B., Facelli, Julio C., Provasi, Patricio F., Reviriego, Felipe

Journal:

Journal of Molecular Structure

Année:

2014

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2014

41

Substituent Effects on Enthalpies of Formation: Benzene Derivatives

Mó, Otilia, Yáñez, Manuel, Elguero, José, Roux, María Victoria, Jiménez, Pilar, Dávalos, Juan Z., Ribeiro da Silva, Manuel A. V., Ribeiro da Silva, Maria das Dores M. C., Cabildo, Pilar, Claramunt, Ro

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 75 KB

english, 2003

42

Ramsey terms for two-, three-, and four-bond coupling involving 15 N and 17 O in hydrogen-bonded and nonhydrogen-bonded systems: are coupling constants sensitive to RAHBs?

Elguero, José, Alkorta, Ibon, Del Bene, Janet E.

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 409 KB

english, 2014

43

3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring–chain isomerization

Abarca, Belén, Alkorta, Ibon, Ballesteros, Rafael, Blanco, Fernando, Chadlaoui, Mimoun, Elguero, José, Mojarrad, Fatemeh

Journal:

Organic & Biomolecular Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 241 KB

english, 2005

44

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide

Sánchez, Marina, Alkorta, Ibon, Elguero, José, Ferraro, Marta B., Sauer, Stephan P.A.

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 451 KB

english, 2014

45

Spontaneous proton transfers induced by beryllium bonds

Mó, Otilia, Yáñez, Manuel, Alkorta, Ibon, Elguero, José

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 532 KB

english, 2014

46

A theoretical study of the thermodynamic and hydrogen-bond basicity of TEMPO radical and related nitroxides

Alkorta, Ibon, Elguero, José

Journal:

Structural Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 841 KB

english, 2014

47

Adding Only One Priority Rule Allows Extending CIP Rules to Supramolecular Systems

Alkorta, Ibon, Elguero, José, Cintas, Pedro

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 682 KB

english, 2015

48

Synthesis, 1H and 13C NMR Study of Pyrazoles Derived from Chiral Cyclohexanones (3-Methylcyclohexanone, Menthone, Pulegone, Dihydrocarvone and Carvone)

Hafez Hussien Elghandour, Ahmed, Faure, Robert, Frideling, Aline, Galy, Jean-Pierre, Alkorta, Ibon, Elguero, José

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 106 KB

english, 2002

49

The 1 H NMR spectrum of pyrazole in a nematic phase

Provasi, Patricio, Jimeno, María Luisa, Alkorta, Ibon, Reviriego, Felipe, Elguero, José, Jokisaari, Jukka

Journal:

Magnetic Resonance in Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 761 KB

english, 2016

50

Trapping one electron between three beryllium atoms. Very strong one-electron three-center bonds

Alkorta, Ibon, Montero-Campillo, M. Merced, Elguero, Jose, Yañez, Manuel, Mo, Otilia

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 2.20 MB

english, 2018