Jose Elguero (José Elguero)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 62

Top Topics

Density Functional Theory

Electron Transfer

Top Venues

The journal of physical chemistry. A

Chemphyschem : a European journal of chemical physics and physical chemistry

Magnetic resonance in chemistry : MRC

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Ibon Alkorta, Jose Elguero
An ab Initio Study of High-Energetic Trioxatriazinane Derivatives: Conformational Analysis, Nitrogen Inversion, Heats of Formation, Dissociation Reaction, and Dimerization. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (7) (2024)
Ibon Alkorta, Jose Elguero
An ab Initio Study of High-Energetic Trioxatriazinane Derivatives: Conformational Analysis, Nitrogen Inversion, Heats of Formation, Dissociation Reaction, and Dimerization. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva-Enrich
Capture of CO 2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme. The journal of physical chemistry. A (2024)
Carlos Martín-Fernández, Jose Elguero, Ibon Alkorta
Beryllium as a Base: Complexes of Be(CO) 3 with HX (X=F, Cl, Br, CN, NC, CCH, OH). Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva-Enrich
Capture of CO 2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme. The journal of physical chemistry. A 128 (7) (2024)
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva-Enrich
Capture of CO 2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme. The journal of physical chemistry. A 128 (7) (2024)
Rubén López-Sánchez, Maxime Ferrer, Josep M Oliva-Enrich, Ibon Alkorta, Jose Elguero
Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva-Enrich
Capture of CO 2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme. The journal of physical chemistry. A 128 (7) (2024)
Rubén López-Sánchez, Maxime Ferrer, Josep M Oliva-Enrich, Ibon Alkorta, Jose Elguero
Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (7) (2024)
José F Marco, Juan Z Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B Oña, Diego R Alcoba, Maxime Ferrer, Jose Elguero, Luis Lain, Alicia Torre, Josep M Oliva-Enrich
Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C 2 B 9 H 11 ) 2 ]Cs. ACS omega 8 (15) (2023)
Ibon Alkorta, John M C Plane, Jose Elguero, Juan Z Dávalos, A Ulises Acuña, Alfonso Saiz-Lopez
Reply to the 'Comment on "Theoretical study of the NO 3 radical reaction with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 "' by C. J. Nielsen and Y. Tang, Phys. Chem. Chem. Phys. , 2022, 24 , DOI: 10.1039/D2CP03013F. Physical chemistry chemical physics : PCCP 25 (5) (2023)
José F Marco, Juan Z Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B Oña, Diego R Alcoba, Maxime Ferrer, Jose Elguero, Luis Lain, Alicia Torre, Josep M Oliva-Enrich
Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C 2 B 9 H 11 ) 2 ]Cs. ACS omega 8 (15) (2023)
Otilia Mó, M Merced Montero-Campillo, Manuel Yáñez, Ibon Alkorta, Jose Elguero
Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides. The journal of physical chemistry. A (2023)
José F Marco, Juan Z Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B Oña, Diego R Alcoba, Maxime Ferrer, Jose Elguero, Luis Lain, Alicia Torre, Josep M Oliva-Enrich
Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C 2 B 9 H 11 ) 2 ]Cs. ACS omega 8 (15) (2023)
Carlos Martín-Fernández, Maxime Ferrer, Ibon Alkorta, M Merced Montero-Campillo, Jose Elguero, Marcos Mandado
Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives. Inorganic chemistry (2023)
Ibon Alkorta, John M C Plane, Jose Elguero, Juan Z Dávalos, A Ulises Acuña, Alfonso Saiz-Lopez
Reply to the 'Comment on "Theoretical study of the NO 3 radical reaction with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 "' by C. J. Nielsen and Y. Tang, Phys. Chem. Chem. Phys. , 2022, 24 , DOI: 10.1039/D2CP03013F. Physical chemistry chemical physics : PCCP (2023)
José F Marco, Juan Z Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B Oña, Diego R Alcoba, Maxime Ferrer, Jose Elguero, Luis Lain, Alicia Torre, Josep M Oliva-Enrich
Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C 2 B 9 H 11 ) 2 ]Cs. ACS omega 8 (15) (2023)
Ibon Alkorta, John M C Plane, Jose Elguero, Juan Z Dávalos, A Ulises Acuña, Alfonso Saiz-Lopez
Reply to the 'Comment on "Theoretical study of the NO 3 radical reaction with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 "' by C. J. Nielsen and Y. Tang, Phys. Chem. Chem. Phys. , 2022, 24 , DOI: 10.1039/D2CP03013F. Physical chemistry chemical physics : PCCP 25 (5) (2023)
Ibon Alkorta, Rosa M Claramunt, Jose Elguero, Enrique Gutiérrez-Puebla, M Angeles Monge, Felipe Reviriego, Christian Roussel
Study of the Addition Mechanism of 1 H -Indazole and Its 4-, 5-, 6-, and 7-Nitro Derivatives to Formaldehyde in Aqueous Hydrochloric Acid Solutions. The Journal of organic chemistry 87 (9) (2022)
Carlos Martín-Fernández, Ibon Alkorta, M Merced Montero-Campillo, Jose Elguero
Stand up for Electrostatics: The Disiloxane Case. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (9) (2022)
Ibon Alkorta, John M C Plane, Jose Elguero, Juan Z Dávalos-Prado, A Ulises Acuña, Alfonso Saiz-Lopez
Theoretical study of the NO 3 radical reaction with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 . Physical chemistry chemical physics : PCCP 24 (23) (2022)
Daiki Homma, Shuhei Taketani, Takeshi Shirai, Elsa Caytan, Christian Roussel, Jose Elguero, Ibon Alkorta, Osamu Kitagawa
Rotational Behavior of N -(5-Substituted-pyrimidin-2-yl)anilines: Relayed Electronic Effect in Two N-Ar Bond Rotations. The Journal of organic chemistry 87 (12) (2022)
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva-Enrich
Use of 5,10-Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO 2 . Chemphyschem : a European journal of chemical physics and physical chemistry 23 (18) (2022)
M Merced Montero-Campillo, Otilia Mó, Ibon Alkorta, Jose Elguero, Manuel Yáñez
Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement. The Journal of chemical physics 156 (19) (2022)
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva-Enrich
Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups. The journal of physical chemistry. A 125 (32) (2021)
Ramiro S Galeano Carrano, Patricio F Provasi, Marta B Ferraro, Ibon Alkorta, Jose Elguero, Stephan P A Sauer
A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (8) (2021)
Iñigo Iribarren, Goar Sanchez-Sanz, Jose Elguero, Ibon Alkorta, Cristina Trujillo
Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules. ChemistryOpen 10 (8) (2021)
Iñigo Iribarren, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, Cristina Trujillo
Evaluation of Electron Density Shifts in Noncovalent Interactions. The journal of physical chemistry. A 125 (22) (2021)
Ibon Alkorta, Jose Elguero, H V Rasika Dias, Devaborniny Parasar, Manuel Martín Pastor
An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands. Magnetic resonance in chemistry : MRC 58 (4) (2020)
Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero
Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (22) (2020)
Otilia Mó, M Merced Montero-Campillo, Manuel Yáñez, Ibon Alkorta, Jose Elguero
Are Anions of Cyclobutane Beryllium Derivatives Stabilized through Four-Center One-Electron Bonds? The journal of physical chemistry. A 124 (8) (2020)
Luis Miguel Azofra, Jose Elguero, Ibon Alkorta
A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds. The journal of physical chemistry. A 124 (11) (2020)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Complexes H2 CO:PXH2 and HCO2 H : PXH2 for X=NC, F, Cl, CN, OH, CCH, CH3 , and H: Pnicogen Bonds and Hydrogen Bonds. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (8) (2020)
Jose Elguero, Ibon Alkorta, Janet E Del Bene
Calculated coupling constants 1 J(X-Y) and 1 K(X-Y), and fundamental relationships among the reduced coupling constants for molecules Hm X-YHn , with X, Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl. Magnetic resonance in chemistry : MRC 58 (8) (2020)
Marta Marín-Luna, Pilar Sánchez-Andrada, Ibon Alkorta, Jose Elguero, M Carmen Torralba, Patricia Delgado-Martínez, Dolores Santa María, Rosa M Claramunt
A structural analysis of 2,5-diaryl-4H-2,4-dihydro-3H-1,2,4-triazol-3-ones: NMR in the solid state, X-ray crystallography, and GIPAW calculations. Magnetic resonance in chemistry : MRC 59 (4) (2020)
Ibon Alkorta, Jose Elguero, Janet E Del Bene, Otilia Mó, M Merced Montero-Campillo, Manuel Yáñez
Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight. The journal of physical chemistry. A 124 (28) (2020)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Hydrogen bonds and halogen bonds in complexes of carbones L→C←L as electron donors to HF and ClF, for L = CO, N2, HNC, PH3, and SH2. Physical chemistry chemical physics : PCCP 22 (28) (2020)
Ibon Alkorta, Jose Elguero, Alain Fruchier
Theoretical study of some λ5 -phosphinines and their NMR spectra. Magnetic resonance in chemistry : MRC 57 (11) (2019)
Joana L C Sousa, Carlos F M Silva, Ibon Alkorta, Jose Elguero
Assignment of 1 H and 13 C NMR data for three pairs of diastereomers of 4'-X benzo[1,3]cyclopropa[1,2-b]chromene-4,5-diones (X = H, OCH3 , and Cl). Magnetic resonance in chemistry : MRC 57 (8) (2019)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
What Types of Noncovalent Bonds Stabilize Dimers (XCP)2, for X = CN, Cl, F, and H? The journal of physical chemistry. A 123 (46) (2019)
Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, Cristina Trujillo
Sequestration of CO2 by Phosphatrane Molecules. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (23) (2019)
Marta Marín-Luna, Rosa M Claramunt, Carla I Nieto, Ibon Alkorta, Jose Elguero, Felipe Reviriego
A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles. Magnetic resonance in chemistry : MRC 57 (6) (2019)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Potential Energy Surfaces of HN(CH)SX:CO2 for X = F, Cl, NC, CN, CCH, and H: N···C Tetrel Bonds and O···S Chalcogen Bonds. The journal of physical chemistry. A 123 (33) (2019)
Ibon Alkorta, M Merced Montero-Campillo, Otilia Mó, Jose Elguero, Manuel Yáñez
Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds. The journal of physical chemistry. A 123 (32) (2019)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Can a Cl-H···F Hydrogen Bond Replace a Cl···F Halogen Bond? H2XP:ClY:ZH versus H2XP:ClY:HZ for Y, Z = F, Cl. The journal of physical chemistry. A 123 (18) (2019)
Mario Schubert, Hans-Heinrich Limbach, Jose Elguero
Synthesis of 15 N-labelled 3,5-dimethylpyridine. Journal of labelled compounds & radiopharmaceuticals 62 (14) (2019)
Otilia Mó, M Merced Montero-Campillo, Ibon Alkorta, Jose Elguero, Manuel Yáñez
Ternary Complexes Stabilized by Chalcogen and Alkaline-Earth Bonds: Crucial Role of Cooperativity and Secondary Noncovalent Interactions. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (50) (2019)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Hydrogen and Halogen Bonding in Cyclic FH(4- n):FCl n Complexes, for n = 0-4. The journal of physical chemistry. A 122 (9) (2018)
M Merced Montero-Campillo, Otilia Mó, Manuel Yáñez, Ibon Alkorta, Jose Elguero
Be- and Mg-Based Electron and Anion Sponges. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (14) (2018)
Ibon Alkorta, Jose Elguero, Janet E Del Bene
Complexes of O=C=S with Nitrogen Bases: Chalcogen Bonds, Tetrel Bonds, and Other Secondary Interactions. Chemphyschem : a European journal of chemical physics and physical chemistry (2018)
Fco Javier Zuñiga, Aurora J Cruz-Cabeza, Xabier M Aretxabaleta, Noelia de la Pinta, Tomasz Breczewski, María Mar Quesada-Moreno, Juan Ramón Avilés-Moreno, Juan Jesús López-González, Rosa M Claramunt, Jose Elguero
Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole. IUCrJ 5 (Pt 6) (2018)
M Merced Montero-Campillo, Inés Corral, Otilia Mó, Manuel Yáñez, Ibon Alkorta, Jose Elguero
Beryllium-based fluorenes as efficient anion sponges. Physical chemistry chemical physics : PCCP 19 (34) (2018)
M Merced Montero-Campillo, Ibon Alkorta, Jose Elguero
Fostering the Basic Instinct of Boron in Boron-Beryllium Interactions. The journal of physical chemistry. A 122 (12) (2018)
Ibon Alkorta, M Merced Montero-Campillo, Jose Elguero, Manuel Yáñez, Otilia Mó
Trapping One Electron between Three Beryllium Atoms: Very Strong One-Electron Three-Center Bonds. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (9) (2018)
Carlos Martín-Fernández, M Merced Montero-Campillo, Ibon Alkorta, Manuel Yáñez, Otilia Mó, Jose Elguero
Large Proton-Affinity Enhancements Triggered by Noncovalent Interactions. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (8) (2018)
Ibon Alkorta, Carlos Martín-Fernández, M Merced Montero-Campillo, Jose Elguero
Hydrogen-Bonding Acceptor Character of Be3, the Beryllium Three-Membered Ring. The journal of physical chemistry. A 122 (5) (2018)
M Merced Montero-Campillo, Ibon Alkorta, Jose Elguero
Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as "Octet" 1,3-Dipoles. Scientific reports 7 (1) (2017)
Saber Mohammadi Chalanchi, Ibon Alkorta, Jose Elguero, David Quiñonero
Hydrogen Bond versus Halogen Bond in Cation-Cation Complexes: Effect of the Solvent. Chemphyschem : a European journal of chemical physics and physical chemistry 18 (23) (2017)
Marta Marín-Luna, Ibon Alkorta, Jose Elguero
A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations. Magnetic resonance in chemistry : MRC 56 (3) (2017)
Ibon Alkorta, Jose Elguero, Janet E Del Bene
Azines as Electron-Pair Donors to CO2 for N···C Tetrel Bonds. The journal of physical chemistry. A 121 (41) (2017)
Janet E Del Bene, Ibon Alkorta, Jose Elguero
Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2. The journal of physical chemistry. A 121 (42) (2017)
Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero
Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives. The journal of physical chemistry. A 121 (46) (2017)