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101

New Insights into Factors Influencing BN Bonding in X:BH3−nFn and X:BH3−nCln for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0–3: The Importance of Deformation

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

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 487 KB

english, 2010

102

ChemInform Abstract: The Mills-Nixon Effect on Enol-Enol Tautomerism in β-Dicarbonyl Compounds and on Annular Tautomerism in NH-Pyrazoles: A Semiempirical Study.

M. RAMOS, I. ALKORTA, J. ELGUERO

Journal:

Year:

1997

File:

PDF, 29 KB

1997

103

ChemInform Abstract: Heterocyclic Structures Useful in Medicinal Chemistry: The Case of Pyrazino(2,3-c)(1,2,6)thiadiazine 2,2-Dioxide

P. GOYA, N. CAMPILLO, C. GARCIA-GOMEZ, J. A. PAEZ, I. ALKORTA

Journal:

Year:

1997

File:

PDF, 27 KB

1997

104

ChemInform Abstract: Non-Conventional Hydrogen Bonds

I. ALKORTA, I. ROZAS, J. ELGUERO

Journal:

Year:

1998

File:

PDF, 26 KB

1998

105

ChemInform Abstract: Solvent Effect on the Tautomerism of 4-Aminopyrazino[2,3-c][1,2,6]thiadiazine 2,2-Dioxides.

N. CAMPILLO, I. ALKORTA, J. A. PAEZ, P. GOYA

Journal:

Year:

1999

File:

PDF, 28 KB

1999

106

ChemInform Abstract: Conformation of 5,6,11,12-Tetrahydrodibenzo[a,e]cyclooctene: An Experimental and Theoretical NMR Study.

Maria Luisa Jimeno, Ibon Alkorta, Jose Elguero, J. Edgar Anderson, Rosa Maria Claramunt, Jose Luis Lavandera

Journal:

Year:

1999

File:

PDF, 26 KB

1999

107

ChemInform Abstract: Ring Strain and Hydrogen Bond Acidity.

Ibon Alkorta, Nuria Campillo, Isabel Rozas, Jose Elguero

Journal:

Year:

1999

File:

PDF, 26 KB

1999

108

ChemInform Abstract: Synthesis and Structural Studies of Some [14]Paracyclo-bis-(1,2)pyrazolium- and (1,3)imidazolium-phanes.

Pilar Cabildo, Dionisia Sanz, Rosa M. Claramunt, Susan A. Bourne, Ibon Alkorta, Jose Elguero

Journal:

Year:

1999

File:

PDF, 33 KB

1999

109

ChemInform Abstract: Utilization of Genetically Engineered Microorganisms (GEMs) for Bioremediation

Carlos Garbisu, Itziar Alkorta

Journal:

Year:

1999

File:

PDF, 25 KB

1999

110

ChemInform Abstract: Aromatic Photosubstitution. Part 4. Photocyanation of Aromatic Compounds: Labeling Experiments

Rene Lazaro, Philippe Bouchet, Raphael Sole, Ibon Alkorta, Jose Elguero

Journal:

Year:

2000

File:

PDF, 25 KB

2000

111

ChemInform Abstract: An ab initio Study of the NMR Properties (Absolute Shieldings and NICS) of a Series of Significant Aromatic and Antiaromatic Compounds.

Ibon Alkorta, Isabel Rozas, Jose Elguero

Journal:

Year:

2001

File:

PDF, 25 KB

2001

112

GIAO Calculations of Chemical Shifts in Heterocyclic Compounds

Ibon Alkorta, Jose Elguero

Journal:

Year:

2004

File:

PDF, 49 KB

2004

113

Tetrahydroacridin-9-ones, 9-Chlorotetrahydroacridines, 9-Amino-tetrahydroacridines and 9-(Pyrazol-1-yl)-tetrahydroacridines Derived from Chiral Cyclanones.

Aline Frideling, Robert Faure, Jean-Pierre Galy, Ahmed Kenz, Ibon Alkorta, Jose Elguero

Journal:

Year:

2004

Language:

english

File:

PDF, 179 KB

english, 2004

114

Study of the Structure of 1-Hydroxymethylindazole and 1-Hydroxymethylbenzotriazole by X-Ray Crystallography, Multinuclear NMR in Solution and DFT Calculations.

Ibon Alkorta, Jose Elguero, Nadine Jagerovic, Alain Fruchier, Glenn P. A. Yap

Journal:

Year:

2004

File:

PDF, 54 KB

2004

115

Synthesis of Pyrazolyl-2-pyrazolines by Treatment of 3-(3-Aryl-3-oxopropenyl)chromen-4-ones with Hydrazine and Their Oxidation to Bis(pyrazoles).

Albert Levai, Artur M. S. Silva, Diana C. G. A. Pinto, Jose A. S. Cavaleiro, Ibon Alkorta, Jose Elguero, Jozsef Jekoe

Journal:

Year:

2005

File:

PDF, 15 KB

2005

116

ChemInform Abstract: Pyridinium-N-(2-pyridyl)aminides and Related Compounds: A Theoretical Study

Ibon Alkorta, Jose Elguero

Journal:

Year:

2011

File:

PDF, 18 KB

2011

117

ChemInform Abstract: Atropisomerism and Conformational Aspects of meso-Tetraarylporphyrins and Related Compounds

Augusto C. Tome, Artur M. S. Silva, Ibon Alkorta, Jose Elguero

Journal:

Year:

2011

File:

PDF, 18 KB

2011

118

Cooperativity and Proton Transfer in Hydrogen-Bonded Triads

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

Journal:

Year:

2005

Language:

english

File:

PDF, 304 KB

english, 2005

119

Intermolecular Weak Interactions in HTeXH Dimers (X=O, S, Se, Te): Hydrogen Bonds, Chalcogen–Chalcogen Contacts and Chiral Discrimination

Dr. Goar Sánchez-Sanz, Dr. Cristina Trujillo, Prof. Ibon Alkorta, Prof. José Elguero

Journal:

Year:

2012

Language:

english

File:

PDF, 378 KB

english, 2012

120

Bonding Properties Related with Chiral Discrimination in Dinuclear Metal Complexes of Group 10

Oscar Picazo, Ibon Alkorta, José Elguero, Markku R. Sundberg, Jaana Valo

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 162 KB

english, 2007

121

Synthesis of Pyrazolyl-2-pyrazolines by Treatment of 3-(3-Aryl-3-oxopropenyl)chromen-4-ones with Hydrazine and Their Oxidation to Bis(pyrazoles)

Albert Lévai, Artur M. S. Silva, Diana C. G. A. Pinto, José A. S. Cavaleiro, Ibon Alkorta, José Elguero, József Jekö

Journal:

European Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

122

Synthesis of Pyrazoles by Treatment of 3-Benzylchromones, 3-Benzylflavones and Their 4-Thio Analogues with Hydrazine

Albert Lévai, Artur M. S. Silva, José A. S. Cavaleiro, Ibon Alkorta, José Elguero, József Jekő

Journal:

European Journal of Organic Chemistry

Year:

2006

Language:

english

File:

PDF, 151 KB

english, 2006

123

3-(Pyridin-2-yl)[1,2,3]triazolo[1,5-a]quinoline: A Theoretical and Experimental Analysis of Ring-Chain Isomerisation

Rafael Ballesteros-Garrido, Fernando Blanco, Rafael Ballesteros, Frédéric R. Leroux, Belén Abarca, Françoise Colobert, Ibon Alkorta, José Elguero

Journal:

European Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 791 KB

english, 2009

124

Genomewide linkage scan reveals novel loci modifying age of onset of Huntington's disease in the Venezuelan HD kindreds

Javier Gayán, Denise Brocklebank, J. Michael Andresen, Gorka Alkorta-Aranburu, M. Zameel Cader, Simone A. Roberts, Stacey S. Cherny, Nancy S. Wexler, Lon R. Cardon, David E. Housman

Journal:

Genetic Epidemiology

Year:

2008

Language:

english

File:

PDF, 189 KB

english, 2008

125

Barriers to the intramolecular N- to N-transfer of different groups in pyrazoles: Prototropy vs. Elementotropy

Ibon Alkorta, José Elguero

Journal:

Heteroatom Chemistry

Year:

2005

Language:

english

File:

PDF, 184 KB

english, 2005

126

The Structure of N1-Hydroxylophine N3-Oxide (=1-Hydroxy-2,4,5- triphenyl-1H-imidazole 3-Oxide) in the Solid State

Ana Sánchez-Migallón, Antonio de la Hoz, Concepción López, Rosa M. Claramunt, Lourdes Infantes, Sam Motherwell, Kenneth Shankland, Harriott Nowell, Ibon Alkorta, José Elguero

Journal:

Helvetica Chimica Acta

Year:

2003

Language:

english

File:

PDF, 178 KB

english, 2003

127

Solid-State NMR Study of the Tautomerism of Acetylacetone Included in a Host Matrix

Rosa M. Claramunt, Concepción López, Susanne Lott, M. Dolores Santa María, Ibon Alkorta, José Elguero

Journal:

Helvetica Chimica Acta

Year:

2005

Language:

english

File:

PDF, 260 KB

english, 2005

128

Comparison of electron density properties in frozen and relaxed electronic distributions

Ibon Alkorta, Jose Elguero, Enrique Espinosa, Ignasi Mata, Elies Molins

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 92 KB

english, 2003

129

Comparison of methods to estimate the free energy of solvation:Importance in the modulation of the affinity of 3-benzazepines for the D1receptor

Ibon Alkorta, Hugo O. Villar, Juan J. Perez

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 641 KB

english, 1993

130

Comparative study between ab initio and semiempirical electrostatic potentials on molecular surfaces

Ibon Alkorta, Hugo O. Villar, Gustavo A. Arteca

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 883 KB

english, 1993

131

Conformational analysis of 2,3,6,7-tetrahydroazepines with implications for D1-selective benzazepines

Ibon Alkorta, Hugo O. Villar, Raul E. Cachau

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 649 KB

english, 1993

132

Structural studies of 2-methyl-7-substituted pyrazolo[1,5-a]pyrimidines

Clarissa P. Frizzo, Marcos A.P. Martins, Mara R. B. Marzari, Patrick T. Campos, Rosa M. Claramunt, M. Ángeles García, Dionisia Sanz, Ibon Alkorta, José Elguero

Journal:

Journal of Heterocyclic Chemistry

Year:

2010

Language:

english

File:

PDF, 513 KB

english, 2010

133

Ab initio study of azolides: Energetic and spectroscopic properties

Rosa MarÍA Claramunt, Dionisia Sanz, Ibon Alkorta, JosÉ Elguero, ConceptiÓN Foces-Foces, Antonio L. Llamas-Saiz

Journal:

Journal of Heterocyclic Chemistry

Year:

2001

Language:

english

File:

PDF, 62 KB

english, 2001

134

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

Ibon Alkorta, José Elguero

Journal:

Journal of Heterocyclic Chemistry

Year:

2001

Language:

english

File:

PDF, 82 KB

english, 2001

135

Study of the structure of 1-hydroxymethylindazole and 1-hydroxymethylbenzotriazole by X-ray crystallography, multinuclear NMR in solution and DFT calculations

Ibon Alkorta, José Elguero, Nadine Jagerovic, Alain Fruchier, Glenn P. A. Yap

Journal:

Journal of Heterocyclic Chemistry

Year:

2004

Language:

english

File:

PDF, 174 KB

english, 2004

136

Synthesis and reactivity of some amino-substituted 1,2,5-thiadiazole 1,1-dioxides

Vicente J. Arán, José R. Ruiz, Elena Dávila, Ibon Alkorta, Manfred Stud

Journal:

European Journal of Organic Chemistry

Year:

1988

Language:

english

File:

PDF, 568 KB

english, 1988

137

Reactivity of Cyanogen towards N-Substituted Sulfamides: Synthesis of 1,2,5-Thiadiazole 1,1-Dioxide Derivatives

Ibon Alkorta, Vicente J. Arán, Elena Dávila, José R. Ruiz, Manfred Stud

Journal:

European Journal of Organic Chemistry

Year:

1989

Language:

english

File:

PDF, 306 KB

english, 1989

138

Pyrazino[2,3-c]-1,2,6-thiadiazine 2,2-dioxides. Synthesis of SO2 analogues of folic acid antagonists

Ibon Alkorta, Pilar Goya, Juan Antonio Páez, Concepción Pérez

Journal:

European Journal of Organic Chemistry

Year:

1991

Language:

english

File:

PDF, 239 KB

english, 1991

139

A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis

Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

140

The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution

Rosa M. Claramunt, M. Ángeles García, Concepción López, Swiatoslaw Trofimenko, Glenn P. A. Yap, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

141

Theoretical study of 31P, 31P coupling constants in cyclotriphosphazenes

Alain Fruchier, Virginie Vicente, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2005

Language:

english

File:

PDF, 94 KB

english, 2005

142

Structure of the products of condensation of hydroxylamine with trifluoromethyl-β-diketones: assignments of the diastereotopic protons of the 4-methylene group in 5-hydroxy-5-trifluoromethyl-Δ2-isoxazolines

Dionisia Sanz, Rosa M. Claramunt, Shiv P. Singh, Vinod Kumar, Ranjana Aggarwal, José Elguero, Ibon Alkorta

Journal:

Magnetic Resonance in Chemistry

Year:

2005

Language:

english

File:

PDF, 106 KB

english, 2005

143

A theoretical study of multinuclear coupling constants in pyrazoles

Rosa M. Claramunt, Dionisia Sanz, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2005

Language:

english

File:

PDF, 171 KB

english, 2005

144

A 1H, 13C and 15N NMR study in solution and in the solid state of six N-substituted pyrazoles and indazoles

Rosa M. Claramunt, M. Dolores Santa María, Dionisia Sanz, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2006

Language:

english

File:

PDF, 177 KB

english, 2006

145

Computed coupling constants in X(CH3)nH(4–n) moieties where X = 13C and 15N+, and n = 0–4: comparisons with experimental data

María-Luisa Jimeno, Ibon Alkorta, José Elguero, Janet E. Del Bene

Journal:

Magnetic Resonance in Chemistry

Year:

2006

Language:

english

File:

PDF, 166 KB

english, 2006

146

The structure of ammonium pyrazolates in the solid state

Pilar Navarro, Felipe Reviriego, Ibon Alkorta, José Elguero, Concepción López, Rosa M. Claramunt, Enrique García-España

Journal:

Magnetic Resonance in Chemistry

Year:

2006

Language:

english

File:

PDF, 372 KB

english, 2006

147

Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H, 13C, 15N, 19F) and DFT approach to their structural assignment

Dionisia Sanz, Rosa M. Claramunt, Anil Saini, Vinod Kumar, Ranjana Aggarwal, Shiv P. Singh, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2007

Language:

english

File:

PDF, 166 KB

english, 2007

148

Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings

Fernando Blanco, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2007

Language:

english

File:

PDF, 185 KB

english, 2007

149

A computational study of 2JHH(gem) indirect spin–spin coupling constants in simple hydrides of the second and third periods

Ibon Alkorta, Patricio F. Provasi, Gustavo A. Aucar, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2008

Language:

english

File:

PDF, 132 KB

english, 2008

150

Spin–spin coupling across intramolecular NH+N hydrogen bonds in models for proton sponges: an ab initio investigation

Janet E. Del Bene, Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2008

Language:

english

File:

PDF, 183 KB

english, 2008