Trabajos de Ibon Alkorta

Chemistry


  Listando 105 trabajos del autor/autora 39
Lista de trabajos en el área Chemistry
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Article Reactivity of Coinage Metal Hydrides for the Production of H-2 Molecules Iribarren, Inigo; Sanchez-Sanz, Goar; Elguero, Jose; Alkorta, Ibon; Trujillo, Cristina CHEMISTRYOPEN 2191-1363 (2021) DOI / 10.1002/open.202100108 Green published, Gold
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Article How Aromatic Fluorination Exchanges the Interaction Role of Pyridine with Carbonyl Compounds: The Formaldehyde Adduct Lopez, Juan Carlos; Macario, Alberto; Maris, Assimo; Alkorta, Ibon; Blanco, Susana CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2021) DOI / 10.1002/chem.202102163 Hybrid, Green published
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Article Environment-Sensitive Probes for Illuminating Amyloid Aggregation In Vitro and in Zebrafish Fueyo-Gonzalez, Francisco; Gonzalez-Vera, Juan A.; Alkorta, Ibon; Infantes, Lourdes; Jimeno, Maria Luisa; Aranda, Paula; Acuna-Castroviejo, Dario; Ruiz-Arias, Alvaro; Orte, Angel; Herranz, Rosario ACS SENSORS 2379-3694 (2020) DOI / 10.1021/acssensors.0c00587
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Article Evaluation of Electron Density Shifts in Noncovalent Interactions Iribarren, Inigo; Sanchez-Sanz, Goar; Alkorta, Ibon; Elguero, Jose; Trujillo, Cristina JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2021) DOI / 10.1021/acs.jpca.1c00830 Gold other
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Article Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases Sanchez-Sanz, Goar; Trujillo, Cristina; Alkorta, Ibon; Elguero, Jose CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000704
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Article Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au-2:HX Complexes Sanchez-Sanz, Goar; Trujillo, Cristina; Alkorta, Ibon; Elguero, Jose CHEMPHYSCHEM 1439-4235 (2019) DOI / 10.1002/cphc.201900354
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Article The structure of the anti-aging agent J147 used for treating Alzheimer's disease Clarkson, Guy J.; Angeles Farran, M.; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, Jose ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY 0108-2701 (2019) DOI / 10.1107/s205322961900144x Green published
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Article Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements Bauza, Antonio; Alkorta, Ibon; Elguero, Jose; Mooibroek, Tiddo J.; Frontera, Antonio ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2020) DOI / 10.1002/anie.202007814
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Review Not Only Hydrogen Bonds: Other Noncovalent Interactions Alkorta, Ibon; Elguero, Jose; Frontera, Antonio CRYSTALS (2020) DOI / 10.3390/cryst10030180 Gold DOAJ
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Article From Very Strong to Inexistent Be-Be Bonds in the Interactions of Be-2 with pi-Systems Vos, Eva; Merced Montero-Campillo, M.; Corral, Ines; Yanez, Manuel; Alkorta, Ibon; Elguero, Jose CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000412
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Article Complexes between H-2 and neutral oxyacid beryllium derivatives. The role of angular strain Alkorta, Ibon; Merced Montero-Campillo, M.; Elguero, Jose; Yanez, Manuel; Mo, Otilia MOLECULAR PHYSICS 0026-8976 (2019) DOI / 10.1080/00268976.2018.1521012
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Article Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer Sanchez-Andrada, Pilar; Vidal-Vidal, Angel; Prieto, Tania; Elguero, Jose; Alkorta, Ibon; Marin-Luna, Marta CHEMPLUSCHEM 2192-6506 (2021) DOI / 10.1002/cplu.202100235 Hybrid
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Article A theoretical study of the HnF4-nSi:N-base (n=1-4) tetrel-bonded complexes Marin-Luna, Marta; Alkorta, Ibon; Elguero, Jose THEORETICAL CHEMISTRY ACCOUNTS 1432-881X (2017) DOI / 10.1007/s00214-017-2069-z
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Article An interacting quantum atom study of model S(N)2 reactions (X-center dot center dot center dot CH3X, X=F, Cl, Br, and I) Alkorta, Ibon; Thacker, Joseph C. R.; Popelier, Paul L. A. JOURNAL OF COMPUTATIONAL CHEMISTRY 0192-8651 (2018) DOI / 10.1002/jcc.25098 Green published, Hybrid
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Article Sequestration of CO(2)by Phosphatrane Molecules Sanchez-Sanz, Goar; Alkorta, Ibon; Elguero, Jose; Trujillo, Cristina CHEMPHYSCHEM 1439-4235 (2019) DOI / 10.1002/cphc.201900905
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Article Bond Length Alternation Observed Experimentally: The Case of 1H-Indazole Uriarte, Iciar; Reviriego, Felipe; Calabrese, Camilla; Elguero, Jose; Kisiel, Zbigniew; Alkorta, Ibon; Cocinero, Emilio J. CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2019) DOI / 10.1002/chem.201901666
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Article Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N-2, OH2, NCH, SH2, NH3, PH3, CO and CNH) Alkorta, Ibon; Trujillo, Cristina; Sanchez-Sanz, Goar; Elguero, Jose CRYSTALS (2020) DOI / 10.3390/cryst10020137 Gold DOAJ, Green published
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Article Modulating the intrinsic reactivity of molecules through non-covalent interactions Merced Montero-Campillo, M.; Brea, Oriana; Mo, Otilia; Alkorta, Ibon; Elguero, Jose; Yanez, Manuel PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c8cp06908e
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Article Diborane Concatenation Leads to New Planar Boron Chemistry Oliva-Enrich, Josep M.; Kondo, Takahiro; Alkorta, Ibon; Elguero, Jose; Klein, Douglas J. CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000554
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Article Clustering of Electron Deficient B- and Be-Containing Analogues: In the Fight for Tetracoordination, Beryllium Takes the Lead Merced Montero-Campillo, M.; Alkorta, Ibon; Mo, Otilia; Elguero, Jose; Yanez, Manuel EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 1434-1948 (2021) DOI / 10.1002/ejic.202100737
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Article Spontaneous bond dissociation cascades induced by Be-n clusters (n=2,4) Vos, Eva; Corral, Ines; Montero-Campillo, M. Merced; Mo, Otilia; Elguero, Jose; Alkorta, Ibon; Yanez, Manuel PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d0cp06009g
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Article Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups Ferrer, Maxime; Alkorta, Ibon; Elguero, Jose; Oliva-Enrich, Josep M. JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2021) DOI / 10.1021/acs.jpca.1c04787 Hybrid, Green published
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Article A structural study of new tetrakis(1H-pyrazol-1-yl)methanes Silva, Vera L. M.; Silva, Artur M. S.; Claramunt, Rosa M.; Lopez, Concepcion; Sanz, Dionisia; Infantes, Lourdes; Martinez Lopez, Angela; Reviriego, Felipe; Alkorta, Ibon; Elguero, Jose TETRAHEDRON 0040-4020 (2019) DOI / 10.1016/j.tet.2019.130690
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Article An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers Silva, Vera L. M.; Silva, Artur M. S.; Claramunt, Rosa M.; Sanz, Dionisia; Infantes, Lourdes; Martinez-Lopez, Angela; Reviriego, Felipe; Alkorta, Ibon; Elguero, Jose MOLECULES (2019) DOI / 10.3390/molecules24030568 Gold DOAJ, Green published
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Article Are Anions of Cyclobutane Beryllium Derivatives Stabilized through Four-Center One-Electron Bonds? Mo, Otilia; Merced Montero-Campillo, M.; Yanez, Manuel; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2020) DOI / 10.1021/acs.jpca.9b10187
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Article An insight on the aromatic changes in closed shell icosagen, tetrel, and pnictogen phenalenyl derivatives Trujillo, Cristina; Sanchez-Sanz, Goar; Alkorta, Ibon; Elguero, Jose STRUCTURAL CHEMISTRY 1040-0400 (2017) DOI / 10.1007/s11224-016-0882-y
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Article Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study Alkorta, Ibon; Elguero, Jose; Trujillo, Cristina; Sanchez-Sanz, Goar INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 1661-6596 (2020) DOI / 10.3390/ijms21218036 Green published, Gold other
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Article Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain Alkorta, Ibon; Elguero, Jose; Oliva-Enrich, Josep M. STRUCTURAL CHEMISTRY 1040-0400 (2020) DOI / 10.1007/s11224-020-01556-2
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Article A static and dynamic NMR study of 10-hydrazino-BODIPY Reviriego, Felipe; Pena-Cabrera, Eduardo; Kokate, Siddhant V.; Alkorta, Ibon; Elguero, Jose MAGNETIC RESONANCE IN CHEMISTRY 0749-1581 (2021) DOI / 10.1002/mrc.5118
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Article Conformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculations Sanchez-Andrada, Pilar; Marin-Luna, Marta; Alkorta, Ibon; Elguero, Jose; Percho, Gema; Santa Maria, Dolores; Claramunt, Rosa M. JOURNAL OF HETEROCYCLIC CHEMISTRY 0022-152X (2021) DOI / 10.1002/jhet.4243
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Article Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds Sanchez-Sanz, Goar; Alkorta, Ibon; Elguero, Jose MOLECULES (2017) DOI / 10.3390/molecules22020227 Gold DOAJ, Green published
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Article A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C-60 as anodes in Mg-ion batteries Vessally, Esmail; Alkorta, Ibon; Ahmadi, Sheida; Mohammadi, Robab; Hosseinian, Akram RSC ADVANCES (2019) DOI / 10.1039/c8ra06031b Gold DOAJ, Green published
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Article Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives Trujillo, Cristina; Rozas, Isabel; Elguero, Jose; Alkorta, Ibon; Sanchez-Sanz, Goar PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp03694f
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Article The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3 Trujillo, Cristina; Sanchez-Sanz, Goar; Elguero, Jose; Alkorta, Ibon STRUCTURAL CHEMISTRY 1040-0400 (2020) DOI / 10.1007/s11224-020-01590-0
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Article Large Proton-Affinity Enhancements Triggered by Noncovalent Interactions Martin-Fernandez, Carlos; Merced Montero-Campillo, M.; Alkorta, Ibon; Yanez, Manuel; Mo, Otilia; Elguero, Jose CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201705047
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Article A chalcogen-bonded complex H3N center dot center dot center dot S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy Gougoula, Eva; Medcraft, Chris; Alkorta, Ibon; Walker, Nicholas R.; Legon, Anthony C. JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2019) DOI / 10.1063/1.5085281 Green submitted
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Article Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH(2) (n=1-4) Oliva-Enrich, Josep M.; Alkorta, Ibon; Elguero, Jose MOLECULES (2020) DOI / 10.3390/molecules25051042 Green published, Gold
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Article Hydrogen Bond versus Halogen Bond in Cation-Cation Complexes: Effect of the Solvent Chalanchi, Saber Mohammadi; Alkorta, Ibon; Elguero, Jose; Quinonero, David CHEMPHYSCHEM 1439-4235 (2017) DOI / 10.1002/cphc.201700819
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Article Stabilisation of dianion dimers trapped inside cyanostar macrocycles Miguel Azofra, Luis; Elguero, Jose; Alkorta, Ibon PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp01321h Green published
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Article Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds Martin-Fernandez, Carlos; Merced Montero-Campillo, M.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b07886 Hybrid
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Article An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands Alkorta, Ibon; Elguero, Jose; Dias, H. V. Rasika; Parasar, Devaborniny; Martin-Pastor, Manuel MAGNETIC RESONANCE IN CHEMISTRY 0749-1581 (2020) DOI / 10.1002/mrc.5002
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Article Anion-Anion Complexes Established between Aspartate Dimers Miranda, Matias O.; Duarte, Dario J. R.; Alkorta, Ibon CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.201901200
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Article (NC)-C-... and (SS)-S-... Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose MOLECULES (2019) DOI / 10.3390/molecules24183232 Gold DOAJ, Green published
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Article The Electrophilicities of XCF3 and XCl (X=H, Cl, Br, I) and the Propensity of These Molecules To Form Hydrogen and Halogen Bonds with Lewis Bases: An Ab Initio Study Alkorta, I.; Legon, A. C. CHEMPLUSCHEM 2192-6506 (2021) DOI / 10.1002/cplu.202100088 Gold other
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Article A GIPAW versus GIAO-ZORA-SO study of C-13 and N-15 CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives Marin-Luna, Marta; Claramunt, Rosa M.; Lopez, Concepcion; Perez-Torralba, Marta; Sanz, Dionisia; Reviriego, Felipe; Alkorta, Ibon; Elguero, Jose SOLID STATE NUCLEAR MAGNETIC RESONANCE 0926-2040 (2020) DOI / 10.1016/j.ssnmr.2020.101676
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Review Perimidines: a unique pi-amphoteric heteroaromatic system Pozharskii, Alexander F.; Gulevskaya, Anna, V; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, Jose RUSSIAN CHEMICAL REVIEWS 0036-021X (2020) DOI / 10.1070/rcr4963
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Article An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation Alkorta, Ibon; Silva, Arnaldo F.; Popelier, Paul L. A. MOLECULES (2020) DOI / 10.3390/molecules25112674 Gold, Green published
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Article 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 Marin-Luna, Marta; Sanchez-Andrada, Pilar; Alkorta, Ibon; Elguero, Jose; Torralba, M. Carmen; Delgado-Martinez, Patricia; Santa Maria, Dolores; Claramunt, Rosa M. MAGNETIC RESONANCE IN CHEMISTRY 0749-1581 (2020) DOI / 10.1002/mrc.5107
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Article Complexes H2CO:PXH2 and HCO2H : PXH2 for X=NC, F, Cl, CN, OH, CCH, CH3, and H: Pnicogen Bonds and Hydrogen Bonds Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000099
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Article Trapping CO2 by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study Alkorta, Ibon; Merced Montero-Campillo, M.; Elguero, Jose CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2017) DOI / 10.1002/chem.201701444
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Article An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations Alkorta, Ibon; Legon, Anthony C. MOLECULES (2018) DOI / 10.3390/molecules23092250 Green published, Green submitted, Gold
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Article Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone Uriarte, Iciar; Insausti, Aran; Cocinero, Emilio J.; Jabri, Atef; Kleiner, Isabelle; Mouhib, Halima; Alkorta, Ibon JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1948-7185 (2018) DOI / 10.1021/acs.jpclett.8b02339 Green submitted
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Article A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles Marin-Luna, Marta; Claramunt, Rosa M.; Nieto, Carla I.; Alkorta, Ibon; Elguero, Jose; Reviriego, Felipe MAGNETIC RESONANCE IN CHEMISTRY 0749-1581 (2019) DOI / 10.1002/mrc.4824
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Article Ternary Complexes Stabilized by Chalcogen and Alkaline-Earth Bonds: Crucial Role of Cooperativity and Secondary Noncovalent Interactions Mo, Otilia; Merced Montero-Campillo, M.; Alkorta, Ibon; Elguero, Jose; Yanez, Manuel CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2019) DOI / 10.1002/chem.201901641
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Article A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds Miguel Azofra, Luis; Elguero, Jose; Alkorta, Ibon JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2020) DOI / 10.1021/acs.jpca.9b10681 Green published
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Article Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide Ferrer, Maxime; Alkorta, Ibon; Elguero, Jose; Oliva-Enrich, Josep M. CRYSTALS (2021) DOI / 10.3390/cryst11040391 Green submitted, Gold
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Article Potential Energy Surfaces of HN(CH)SX:CO2 for X = F, CI, NC, CN, CCH, and H: N center dot center dot center dot C Tetrel Bonds and O center dot center dot center dot S Chalcogen Bonds Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2019) DOI / 10.1021/acs.jpca.9b04144
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Article The Curious Case of 2-Propy1-1H-benzimidazole in the Solid State: An Experimental and Theoretical Study Mar Quesada-Moreno, Maria; Cruz-Cabeza, Aurora J.; Ramon Aviles-Moreno, Juan; Cabildo, Pilar; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, Jose; Zuniga, Francisco J.; Jesus Lopez-Gonzalez, Juan JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b05220 Green submitted
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Article F-19-NMR Diastereotopic Signals in Two N-CHF2 Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole Garcia-Perez, Diana; Lopez, Concepcion; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, Jose MOLECULES (2017) DOI / 10.3390/molecules22112003 Gold DOAJ, Green published
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Article Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds Alkorta, Ibon; Montero-Campillo, M. Merced; Mo, Otilia; Elguero, Jose; Yanez, Manuel JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2019) DOI / 10.1021/acs.jpca.9b06051
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Article What Types of Noncovalent Bonds Stabilize Dimers (XCP)(2), for X = CN, Cl, F, and H? Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2019) DOI / 10.1021/acs.jpca.9b08141
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Article Curcumin Related 1,4-Diazepines: Regioselective Synthesis, Structure Analysis, Tautomerism, NMR Spectroscopy, X-ray Crystallography, Density Functional Theory and GIAO Calculations Nieto, Carla I.; Andrade, Ana; Sanz, Dionisia; Claramunt, Rosa M.; Carmen Torralba, M.; Rosario Torres, M.; Alkorta, Ibon; Elguero, Jose CHEMISTRYSELECT 2365-6549 (2017) DOI / 10.1002/slct.201700405
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Article Is it possible to use the P-31 chemical shifts of phosphines to measure hydrogen bond acidities (HBA)? A comparative study with the use of the N-15 chemical shifts of amines for measuring HBA Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 0894-3230 (2017) DOI / 10.1002/poc.3690
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Article Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2 Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b08393 Hybrid
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Article Hydrogen-Bonding Acceptor Character of Be-3, the Beryllium Three-Membered Ring Alkorta, Ibon; Martin-Fernandez, Carlos; Merced Montero-Campillo, M.; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2018) DOI / 10.1021/acs.jpca.7b11952
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Article Systematic behaviour of electron redistribution on formation of halogen-bonded complexes BMIDLINE HORIZONTAL ELLIPSISXY, as determined via XY halogen nuclear quadrupole coupling constants Alkorta, Ibon; Legon, Anthony C. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp03463c
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Article Hydrogen-bonded complexes with carbenes as electron-pair donors Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose CHEMICAL PHYSICS LETTERS 0009-2614 (2017) DOI / 10.1016/j.cplett.2017.02.012
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Article Hydrogen and Halogen Bonding in Cyclic FH(4-n):FCl,Complexes, for n=0-4 Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2018) DOI / 10.1021/acs.jpca.8b00236
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Review The beryllium bond Montero-Campillo, M. Merced; Mo, Otilia; Yanez, Manuel; Alkorta, Ibon; Elguero, Jose COMPUTATIONAL CHEMISTRY 0898-8838 (2019) DOI / 10.1016/bs.adioch.2018.10.003
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Article Are beryllium-containing biphenyl derivatives efficient anion sponges? Brea, Oriana; Mo, Otilia; Yanez, Manuel; Merced Montero-Campillo, M.; Alkorta, Ibon; Elguero, Jose JOURNAL OF MOLECULAR MODELING 1610-2940 (2018) DOI / 10.1007/s00894-017-3551-1
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Article The structures of 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease Angeles Farran, M.; Angel Bonet, M.; Claramunt, Rosa M.; Carmen Torralba, M.; Alkorta, Ibon; Elguero, Jose ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY 0108-2701 (2018) DOI / 10.1107/s2053229618004394
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Article Complexes of CO2 with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions Del Bene, Janet E.; Elguero, Jose; Alkorta, Ibon MOLECULES (2018) DOI / 10.3390/molecules23040906 Gold DOAJ, Green published
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Article A theoretical study of the properties of ninety-two "aromatic" six-membered rings including benzene, azines, phosphinines and azaphosphinines Elguero, Eric; Alkorta, Ibon; Elguero, Jose HETEROATOM CHEMISTRY 1042-7163 (2018) DOI / 10.1002/hc.21441 Bronze
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Article The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs Mar Quesada-Moreno, Maria; Ramon Aviles-Moreno, Juan; Jesus Lopez-Gonzalez, Juan; Javier Zuniga, Fco; Santa Maria, Dolores; Claramunt, Rosa M.; Reviriego, Felipe; Alkorta, Ibon; Elguero, Jose PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp03209f
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Article Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight Alkorta, Ibon; Elguero, Jose; Del Bene, Janet E.; Mo, Otilia; Montero-Campillo, M. Merced; Yanez, Manuel JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2020) DOI / 10.1021/acs.jpca.0c03689
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Article A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives Galeano Carrano, Ramiro S.; Provasi, Patricio F.; Ferraro, Marta B.; Alkorta, Ibon; Elguero, Jose; Sauer, Stephan P. A. CHEMPHYSCHEM 1439-4235 (2021) DOI / 10.1002/cphc.202001010
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Article Anion Complexation Strongly Influences the Reactivity of Octafluorocyclooctatetraene Muriel-Olaya, M. Milagros; Alkorta, Ibon; Elguero, Jose CHEMISTRYSELECT (2021) DOI / 10.1002/slct.202103919
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Article Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers Buralli, Gabriel J.; Duarte, Dario J. R.; Peruchena, Nelida M.; Alkorta, Ibon CHEMPHYSCHEM 1439-4235 (2017) DOI / 10.1002/cphc.201700682 Green published
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Article Fostering the Basic Instinct of Boron in Boron-Beryllium Interactions Merced Montero-Campillo, M.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2018) DOI / 10.1021/acs.jpca.8b01551
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Article The Importance of Strain (Preorganization) in Beryllium Bonds Alkorta, Ibon; Elguero, Jose; Oliva-Enrich, Josep M.; Yanez, Manuel; Mo, Otilia; Montero-Campillo, M. Merced MOLECULES (2020) DOI / 10.3390/molecules25245876 Gold other, Green published
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Article Non-Covalent Interactions of the Lewis Acids Cu-X, Ag-X, and Au-X (X = F and Cl) with Nine Simple Lewis Bases B: A Systematic Investigation of Coinage-Metal Bonds by Ab Initio Calculations Alkorta, Ibon; Walker, Nicholas R.; Legon, Anthony C. INORGANICS (2021) DOI / 10.3390/inorganics9020013 Green published, Gold
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Article 1,2-Dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes Alkorta, Ibon; Elguero, Jose; Del Bene, Janet E. CANADIAN JOURNAL OF CHEMISTRY 0008-4042 (2021) DOI / 10.1139/cjc-2021-0072
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Article Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies Mar Quesada-Moreno, Maria; Ramon Aviles-Moreno, Juan; Jesus Lopez-Gonzalez, Juan; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, Jose; Ma Claramunt, Rosa PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c6cp04940k
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Article Energetic, Topological and Electric Field Analyses of Cation-Cation Nucleic Acid Interactions in Watson-Crick Disposition Alkorta, Ibon; Mata, Ignasi; Molins, Elies; Espinosa, Enrique CHEMPHYSCHEM 1439-4235 (2019) DOI / 10.1002/cphc.201800878 Green submitted
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Article Can a Cl-H center dot center dot center dot F Hydrogen Bond Replace a Cl center dot center dot center dot F Halogen Bond? H2XP:ClY:ZH versus H2XP:ClY:HZ for Y, Z = F, Cl Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2019) DOI / 10.1021/acs.jpca.9b00553
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Article Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena Sanz, Pablo; Montero-Campillo, M. Merced; Mo, Otilia; Yanez, Manuel; Alkorta, Ibon; Elguero, Jose THEORETICAL CHEMISTRY ACCOUNTS 1432-881X (2018) DOI / 10.1007/s00214-018-2274-4 Green accepted
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Article Hybrid Boron-Carbon Chemistry Oliva-Enrich, Josep M.; Alkorta, Ibon; Elguero, Jose MOLECULES (2020) DOI / 10.3390/molecules25215026 Gold other, Green published
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Article Carbenes as Electron-Pair Donors To CO2 for C center dot center dot center dot C Tetrel Bonds and C-C Covalent Bonds Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b03405 Hybrid
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Article Carbenes as Electron-Pair Donors for P center dot center dot center dot C Pnicogen Bonds Del Bene, Janet E.; Alkorta, Ibon; Elguero, Jose CHEMPHYSCHEM 1439-4235 (2017) DOI / 10.1002/cphc.201700187
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Article Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives Sanchez-Sanz, Goar; Trujillo, Cristina; Alkorta, Ibon; Elguero, Jose JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b09678
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Article The structure of four thallium tris(1H-pyrazol-1-yl)hyphydroborates in the solid state by X-ray crystallography and in solution by NMR and DFT-GIAO calculations Infantes, Lourdes; Moreno, Jose M.; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon; Elguero, Jose INORGANICA CHIMICA ACTA 0020-1693 (2018) DOI / 10.1016/j.ica.2018.08.009
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Review The organic chemistry of poly(1H-pyrazol-1-yl)methanes Alkorta, Ibon; Claramunt, Rosa M.; Diez-Barra, Enrique; Elguero, Jose; de la Hoz, Antonio; Lopez, Concepcion COORDINATION CHEMISTRY REVIEWS 0010-8545 (2017) DOI / 10.1016/j.ccr.2017.03.011
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Article Modulation of in:out and out: out conformations in [X.X '.X ''] phosphatranes by Lewis acids Sanchez-Sanz, Goar; Trujillo, Cristina; Alkorta, Ibon; Elguero, Jose PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c7cp03661b
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Article Nitroxide stable radicals interacting as Lewis bases in hydrogen bonds: A search in the Cambridge structural data base for intermolecular contacts Alkorta, Ibon; Elguero, Jose; Elguero, Eric JOURNAL OF MOLECULAR STRUCTURE 0022-2860 (2017) DOI / 10.1016/j.molstruc.2017.06.101
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Article Azines as Electron-Pair Donors to CO2 for N center dot center dot center dot C Tetrel Bonds Alkorta, Ibon; Elguero, Jose; Del Bene, Janet E. JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b08505 Hybrid, Green published
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Article Trapping One Electron between Three Beryllium Atoms: Very Strong One-Electron Three-Center Bonds Alkorta, Ibon; Merced Montero-Campillo, M.; Elguero, Jose; Yanez, Manuel; Mo, Otilia CHEMPHYSCHEM 1439-4235 (2018) DOI / 10.1002/cphc.201701240
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Article Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids Oliva-Enrich, Josep M.; Humbel, Stephane; Santaballa, J. Arturo; Alkorta, Ibon; Notario, Rafael; Davalos, Juan Z.; Canle-L, Moises; Bernhardt, Eduard; Holub, Josef; Hnyk, Drahomir CHEMISTRYSELECT 2365-6549 (2018) DOI / 10.1002/slct.201800683 Green submitted
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Article Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes Alkorta, Ibon; Elguero, Jose; Oliva-Enrich, Josep M. MATERIALS (2020) DOI / 10.3390/ma13092163 Gold, Green published
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Article Metastable Dianions and Dications Quinonero, David; Alkorta, Ibon; Elguero, Jose CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000172
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Article Anab initioinvestigation of alkali-metal non-covalent bonds BMIDLINE HORIZONTAL ELLIPSISLiR and BMIDLINE HORIZONTAL ELLIPSISNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3 Alkorta, Ibon; Hill, J. Grant; Legon, Anthony C. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp02697b
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Article A relative energy gradient (REG) study of the nitrogen inversion in N-substituted aziridines Alkorta, Ibon; Elguero, Jose; Popelier, Paul L. A. CHEMICAL PHYSICS LETTERS 0009-2614 (2020) DOI / 10.1016/j.cplett.2020.137927
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Article A C-13 chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations Alkorta, Ibon; Claramunt, Rosa M.; Sanz, Dionisia; Elguero, Jose; Holzer, Wolfgang STRUCTURAL CHEMISTRY 1040-0400 (2021) DOI / 10.1007/s11224-021-01755-5
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Article Non-Covalent Interactions Involving Alkaline-Earth Atoms and Lewis Bases B: An ab Initio Investigation of Beryllium and Magnesium Bonds, B center dot center dot center dot MR2 (M = Be or Mg, and R = H, F or CH3) Alkorta, Ibon; Legon, Anthony C. INORGANICS (2019) DOI / 10.3390/inorganics7030035 Gold, Green published
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Article Calculated coupling constants (1)J(X-Y) and K-1(X-Y), and fundamental relationships among the reduced coupling constants for molecules HmX-YHn, with X, Y & x2550; H-1, Li-7, Be-9, B-11, C-13, N-15, O-17, F-19, P-31, S-33, and Cl-35 Elguero, Jose; Alkorta, Ibon; Del Bene, Janet E. MAGNETIC RESONANCE IN CHEMISTRY 0749-1581 (2020) DOI / 10.1002/mrc.5026
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Article Stationary states of systems with intermolecular interactions dominated by electrostatics: Structure of trimethylammonium and tetramethylammonium chlorides and bromides in the gas phase, monomers and dimers Denisov, Gleb S.; Limbach, Hans -Heinrich; Alkorta, Ibon; Elguero, Jose CHEMICAL PHYSICS LETTERS 0009-2614 (2021) DOI / 10.1016/j.cplett.2021.138809 Hybrid

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