Search Results - "Oliva, Josep M"

(Pyridin‐2‐ylmethyl)triel Derivatives as Masked Frustrated Lewis Pairs. Interactions and CO2‐Sequestration by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva‐Enrich, Josep M.

“…The isolated (pyridin‐2‐ylmethyl)triel derivatives (triel=B, Al and Ga) show an intramolecular N⋅⋅⋅Tr triel bond as shown by compounds found in the Cambridge…”
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Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2 by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva‐Enrich, Josep M.

“…The reactivity of 5,10‐disubstituted dibenzoazaborines and dibenzophosphaborines towards carbon dioxide was studied at the DFT, M06‐2X/def2‐TZVP, computational…”
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Diborane Concatenation Leads to New Planar Boron Chemistry by Oliva‐Enrich, Josep M., Kondo, Takahiro, Alkorta, Ibon, Elguero, José, Klein, Douglas J.

“…Diborane has long been realized to be analogous to ethylene in terms of its bonding MOs, both as to symmetries and splitting patterns. This naturally suggests…”
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Striking Borane Planarization in the Thermal Rearrangement (η5‐C5H5)Fe(η3‐B5H10)→(η5‐C5H5)Fe(η5‐B5H10) by Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Barrios‐Llacuachaqui, Julio R., Tiznado, William, Oliva‐Enrich, Josep M.

“…In 1977 Weiss and Grimes, by means of mass spectrometry and 1H and 11B NMR spectroscopy, proposed two structures (I and II) for the ferraborane…”
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Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds by López‐Sánchez, Rubén, Ferrer, Maxime, Oliva‐Enrich, Josep M., Alkorta, Ibon, Elguero, José

“…A comprehensive comparison between known benzene mono‐substituted compounds R−Ph and the corresponding isoelectronic unknown R‐cyclohexaborane(12) molecules is…”
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Face‐Fusion of Icosahedral Boron Hydride Increases Affinity to γ‐Cyclodextrin: closo,closo‐[B21H18]− as an Anion with Very Low Free Energy of Dehydration by Assaf, Khaleel I., Holub, Josef, Bernhardt, Eduard, Oliva‐Enrich, Josep M., Fernández Pérez, M. Isabel, Canle, Moisés, Santaballa, J. Arturo, Fanfrlík, Jindřich, Hnyk, Drahomír, Nau, Werner M.

“…The supramolecular recognition of closo,closo‐[B21H18]− by cyclodextrins (CDs) has been studied in aqueous solution by isothermal titration calorimetry and…”
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Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M.

“…The reactivity of a B 3 P 3 -doped hexa-cata-hexabenzocoronene, as a model of nanographene (B 3 P 3 -NG), towards carbon dioxide was studied at the DFT…”
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Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition by Saiz-Lopez, Alfonso, Sitkiewicz, Sebastian P., Roca-Sanjuán, Daniel, Oliva-Enrich, Josep M., Dávalos, Juan Z., Notario, Rafael, Jiskra, Martin, Xu, Yang, Wang, Feiyue, Thackray, Colin P., Sunderland, Elsie M., Jacob, Daniel J., Travnikov, Oleg, Cuevas, Carlos A., Acuña, A. Ulises, Rivero, Daniel, Plane, John M. C., Kinnison, Douglas E., Sonke, Jeroen E.

“…Anthropogenic mercury (Hg(0)) emissions oxidize to gaseous Hg(II) compounds, before deposition to Earth surface ecosystems. Atmospheric reduction of Hg(II)…”
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Hydrogen vs. Halogen Bonds in 1-Halo- Closo -Carboranes by Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M

“…A theoretical study of the hydrogen bond (HB) and halogen bond (XB) complexes between 1-halo- -carboranes and hydrogen cyanide (NCH) as HB and XB probe has…”
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Hybrid Boron-Carbon Chemistry by Oliva-Enrich, Josep M, Alkorta, Ibon, Elguero, José

“…The recently proved one-to-one structural equivalence between a conjugated hydrocarbon C H and the corresponding borane B H is applied here to hybrid systems,…”
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Anion complexes of diborane derivatives inserted to benzene by López‐Sánchez, Rubén, Oliva‐Enrich, Josep M., Alkorta, Ibon, Elguero, José

“…The complexes formed between three molecules where the diboryl units (HBH2BH) replace the C2H2 moiety in benzene (B6H12, C2B4H10, and C4B2H8) and 10 anions…”
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Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4) by Oliva-Enrich, Josep M., Alkorta, Ibon, Elguero, José

“…In this work, we study the interactions between adamantane-like structures B4X6 with X = {CH2, NH, O ; SiH2, PH, S} and dihydrogen molecules above the Boron…”
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Trinuclear Gold–Carborane Cluster as a Host Structure by Aullón, Gabriel, Laguna, Antonio, Filippov, Oleg A., Oliva‐Enrich, Josep M.

“…This work encompasses a comprehensive study of host–guest interactions between cyclic trimer metal–carborane [Au3(1,2‐C2B10H10)3]3– and several guest species…”
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Anionic Oligomerization of Li2[B12H12] and Li[CB11H12]: An Experimental and Computational Study by Dávalos, Juan Z, González, Javier, Guerrero, Andrés, Hnyk, Drahomír, Holub, Josef, Oliva, Josep M

“…We present an experimental and computational study of the oligomerization in icosahedral closo-(car)­boranes Li2[B12H12] (I) and Li­[CB11H12] (II). The…”
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The Importance of Strain (Preorganization) in Beryllium Bonds by Alkorta, Ibon, Elguero, José, Oliva-Enrich, Josep M, Yáñez, Manuel, Mó, Otilia, Montero-Campillo, M Merced

“…In order to explore the angular strain role on the ability of Be to form strong beryllium bonds, a theoretical study of the complexes of four beryllium…”
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Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide by Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Oliva-Enrich, Josep M.

“…High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid…”
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Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition by Saiz-Lopez, Alfonso, Sitkiewicz, Sebastian P., Roca-Sanjuán, Daniel, Oliva-Enrich, Josep M., Dávalos, Juan Z., Notario, Rafael, Jiskra, Martin, Xu, Yang, Wang, Feiyue, Thackray, Colin P., Sunderland, Elsie M., Jacob, Daniel J., Travnikov, Oleg, Cuevas, Carlos A., Acuña, A. Ulises, Rivero, Daniel, Plane, John M. C., Kinnison, Douglas E., Sonke, Jeroen E.

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On the 3D → 2D Isomerization of Hexaborane(12) by Oliva-Enrich, Josep M., Alkorta, Ibon, Elguero, José, Ferrer, Maxime, Burgos, José I.

“…By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction…”
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Geometries of 11‐Vertex Carborane Monoanion Radicals with 2n+3 Skeletal Electron Counts by Patel, Natasha C. D., Oliva‐Enrich, Josep M., Fox, Mark A.

“…While geometries of 12‐ and 13‐vertex dicarbaborane (carborane) radicals with rare 2n+3 skeletal electrons (SEs) have been determined elsewhere, the geometries…”
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Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2 by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva‐Enrich, Josep M.

“…The front cover artwork is provided by Prof. Ibon Alkorta′s group at the Instituto de Química Médica (CSIC) and Instituto de Química‐Física Rocasolano (CSIC)…”
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