Resultados totales (Incluyendo duplicados): 34416
Encontrada(s) 3442 página(s)
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330479
Dataset. 2022

SUPPORTING INFORMATION FOR: MECHANISTIC VERSATILITY AT IR(PSIP) PINCER CATALYSTS: TRIFLATE PROTON SHUTTLING FROM 2-BUTYNE TO DIENE AND [3]DENDRALENE MOTIFS

  • Andrés, José L.
  • Suárez, Elizabeth
  • Martín, Marta
  • Sola, Eduardo
Catalytic and synthetic experimental procedures, characterization data, computational details, calculated energies, and additional schemes and figures (PDF). Coordinates of optimized complexes, intermediates, and transition states (xyz)., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330479
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330479
HANDLE: http://hdl.handle.net/10261/330479
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330479
PMID: http://hdl.handle.net/10261/330479
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330479
Ver en: http://hdl.handle.net/10261/330479
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330479

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330481
Dataset. 2022

SUPPORTING INFORMATION - NUCLEOPHILIC REACTIVITY AT A ═CH ARM OF A LUTIDINE-BASED CNC/RH SYSTEM: UNUSUAL ALKYNE AND CO2 ACTIVATION

  • Hermosilla, Pablo
  • García-Orduña, Pilar
  • Sanz Miguel, Pablo J.
  • Polo, Víctor
  • Casado, Miguel A.
NMR spectra (S2) and DFT studies (S18)., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330481
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330481
HANDLE: http://hdl.handle.net/10261/330481
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330481
PMID: http://hdl.handle.net/10261/330481
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330481
Ver en: http://hdl.handle.net/10261/330481
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330481

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
Dataset. 2022

SUPPORTING INFORMATION FOR STERIC AND ELECTRONIC EFFECTS IN N-HETEROCYCLIC CARBENE GOLD(III) COMPLEXES: AN EXPERIMENTAL AND COMPUTATIONAL STUDY

  • Rosero-Mafla, Miguel A.
  • Zapata-Rivera, Jhon
  • Gimeno, M. Concepción
  • Visbal, Renso
Supplementary Materials: Figure S1: Electronic spectrum of complex 1. Figure S2: Electronic spectrum of complex 2. Figure S3: Electronic spectrum of complex 3. Figure S4: 1H NMR spectrum of intermediate 1 in DMSO-d6. Figure S5: 1H NMR spectrum of complex 1 in DMSO-d6. Figure S6: 13C-{1H} (APT) NMR spectrum of complex 1 in DMSO-d6. Figure S7: ESI+-MS spectrum of complex 1. Figure S8: 1H NMR spectrum of intermediate 2 in acetone-d6. Figure S9: 1H NMR spectrum of complex 2 in acetone-d6. Figure S10: 13C-{1H} (APT) NMR spectrum of complex 2 in acetone-d6. Figure S11: ESI+-MS spectrum of complex 2. Figure S12: 1H NMR spectrum of intermediate 3 in acetone-d6. Figure S13: 1H NMR spectrum of complex 3 in acetone-d6. Figure S14: 13C-{1H} (APT) NMR spectrum of complex 3 in acetone-d6. Figure S15: ESI+-MS spectrum of complex 3. Figure S16: 1H NMR spectrum of intermediate 4 in chloroform-d. Figure S17: 1H NMR spectrum of complex 4 in chloroform-d. Figure S18: 13C-{1H} (APT) NMR spectrum of complex 4 in chloroform-d. Figure S19: ESI−-MS spectrum of complex 4. Figure S20: Solid structure of complex 1. Table S1: X-ray Crystallographic data for complex 1. Table S2: Selected bond lengths (Å) for complex 1. Table S3: Selected bond angles (°) for complex 1. Figure S21: Solid structure of complex 2. Table S4: X-ray Crystallographic data for complex 2. Table S5: Selected bond lengths (Å) for complex 2. Table S6: Selected bond angles (°) for complex 2. Figure S22: Solid structure of salt 4. Table S7: X-ray Crystallographic data for salt 4. Table S8: Selected bond lengths (Å) for salt 4. Table S6: Selected bond angles (°) for complex 2. Figure S23: Diagram for the 𝜎 interaction between 1-(9-acridine)-3-methylimidazol-2-ylidene and [AuCl3] species enabling the formation of complex 1. b) Lowest energy particle, or LUMO, of complex 1. Figure S24: Diagram for the 𝜎 interaction between 1-(9-acridine)-3-methylimidazolylidene and [AuCl(C6F5)2] species enabling the formation of complex 2. Figure S25: Diagram for the 𝜎 interaction between 1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene (SIPr) and [Au(C6F5)3] species enabling the formation of complex 4*. Figure S26: Diagram for the 𝜎 interaction between [C6F5]− fragment and [Au(C6F3)3] species enabling the formation of anion 4. Figure S27: Calculated absorption spectrum via transition electric dipole moments of complex 3. Figure S28: Molecular orbitals involved in the dominant electronic transitions that lead to the studied excited singlet states of complex 3. Table S7: Relative entalpies of intermediates and products (kcal·mol−1) of complexes 3, 4 and 4*. Table S8: Relative free energies of intermediates and products (kcal·mol−1) of complexes 3, 4 and 4*. Geometries., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
HANDLE: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
PMID: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483
Ver en: http://hdl.handle.net/10261/330483
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330483

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330485
Dataset. 2022

SUPPORTING INFORMATION: VISIBLE-LIGHT-PROMOTED IRIDIUM(III)-CATALYZED ACCEPTORLESS DEHYDROGENATION OF N-HETEROCYCLES AT ROOM TEMPERATURE

  • Mejuto, Carmen
  • Ibáñez-Ibáñez, Laura
  • Guisado‐Barrios, Gregorio
  • Mata, José A.
Experimental details, synthetic procedures, spectroscopic data, and catalytic studies (PDF). Crystallographic data for Ir–H (CIF)., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330485
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330485
HANDLE: http://hdl.handle.net/10261/330485
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330485
PMID: http://hdl.handle.net/10261/330485
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330485
Ver en: http://hdl.handle.net/10261/330485
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330485

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330489
Dataset. 2022

SUPPORTING INFORMATION: ANION BINDING BASED ON HG3 ANTICROWNS AS MULTIDENTATE LEWIS ACIDIC HOSTS

  • Loveday, Oliver
  • Jover, Jesús
  • Echeverría, Jorge
Linear correlations between energies and penetrations and hybridizations (PDF). Cartesian coordinates of all optimized systems (XYZ)., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330489
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330489
HANDLE: http://hdl.handle.net/10261/330489
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330489
PMID: http://hdl.handle.net/10261/330489
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330489
Ver en: http://hdl.handle.net/10261/330489
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330489

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330492
Dataset. 2022

SUPPORTING INFORMATION: SYNTHESIS AND CHARACTERIZATION OF IR-(Κ2-NSI) SPECIES ACTIVE TOWARD THE SOLVENTLESS HYDROLYSIS OF HSIME(OSIME3)2

  • Gómez-España, Alejandra
  • García-Orduña, Pilar
  • Guzmán, Jefferson
  • Fernández, Israel
  • Fernández-Álvarez, Francisco J.
Additional experimental details, NMR data, and methods and Cartesian coordinates of computed structures., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330492
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330492
HANDLE: http://hdl.handle.net/10261/330492
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330492
PMID: http://hdl.handle.net/10261/330492
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330492
Ver en: http://hdl.handle.net/10261/330492
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330492

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330505
Dataset. 2022

SUPPORTING INFORMATION FOR INTRODUCING ION MOBILITY MASS SPECTROMETRY TO IDENTIFY SITE-SELECTIVE C-H BOND ACTIVATION IN N-HETEROCYCLIC CARBENE METAL COMPLEXES

  • Mollar-Cuni, Andrés
  • Ibáñez-Ibáñez, Laura
  • Guisado‐Barrios, Gregorio
  • Mata, José A.
  • Vicent, Cristian
ESI IM-MS, additional IM mass spectra, energy-resolved CID experiments, and breakdown representations, 1H and 13C{1H} NMR spectra of compound [(NHC4)(p-cym)RuCl2], and atomic coordinates of [(NHC2)(p-cym)RuCl]+ and [(NHC2 - H)(p-cym)Ru]+., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330505
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330505
HANDLE: http://hdl.handle.net/10261/330505
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330505
PMID: http://hdl.handle.net/10261/330505
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330505
Ver en: http://hdl.handle.net/10261/330505
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330505

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330507
Dataset. 2022

SUPPORTING INFORMATION: STRONGLY ELECTRON-DONATING TRIAZOLYLIDENE LIGANDS: CATIONIC METAL CARBONYL COMPLEXES OF 1-METHYL-1,2,3-TRIAZOLE AS TRIAZOLIUM SURROGATES

  • Cañadas, Purificación
  • Díaz, Jesús
  • Pérez, Julio
  • Riera, Lucía
Synthetic and computational details, including preparative procedures, spectroscopic data, and NMR spectra for the characterization of compounds (PDF). Cartesian coordinates of the computed complexes (XYZ)., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330507
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330507
HANDLE: http://hdl.handle.net/10261/330507
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330507
PMID: http://hdl.handle.net/10261/330507
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330507
Ver en: http://hdl.handle.net/10261/330507
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330507

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330509
Dataset. 2022

SUPPORTING INFORMATION FOR SMALL, DOI: 10.1002/SMLL.202106762 CROSSOVER FROM INDIVIDUAL TO COLLECTIVE MAGNETISM IN DENSE NANOPARTICLE SYSTEMS: LOCAL ANISOTROPY VERSUS DIPOLAR INTERACTIONS

  • Sánchez, Elena H.
  • Vasilakaki, Marianna
  • Lee, Su Seong
  • Normile, Peter S.
  • Andersson, Mikael S.
  • Mathieu, Roland
  • López-Ortega, Alberto
  • Pichon, Benoit P.
  • Peddis, Davide
  • Binns, Chris
  • Nordblad, Per
  • Trohidou, Kalliopi N.
  • Nogués, Josep
  • Toro, José A. de
13 pages. -- Figure S1. HAADF-STEM image and two-dimensional EELS mapping of Fe-L2,3 signal and Co-L2,3 signal from several 19% Co-doped particles. -- Fig. S2. Thermogravimetric (TGA) curves used to find the oleic acid content (weight percentage) bound to the maghemite particles (6.9 nm in diameter) before and after washing them repeatedly in acetone. -- Figure S3. Temperature derivative of the difference between the field-cooled (FC) and zerofield-cooled (ZFC) magnetization curves, -d(MFC-MZFC)/dT. -- Fig. S4. FC rise above the ZFC peak, defined as [Mplateau - MZFC(TMAX)]/MZFC(TMAX), as a function of Co-doping (thus particle anisotropy) and packing fraction (controlled by the coatings, or lack of coating, indicated by the legend). The data was extracted from Figure 2 in the main text. -- Figure S5. Dependence on the Co-doping fraction (fCo) of the exchange bias field (HE) measured at 5 K for the three series of particles with different coatings. -- Figure S6. Evolution of the saturation magnetization (MS) as a function of the Co-doping fraction. The dashed line is a guide to the eye. -- Figure S7. Temperature dependence of the in-phase component of the ac magnetic susceptibility (χ’) at the indicated frequencies. -- Figure S8. Temperature dependence of the out-of-phase component of the ac magnetic susceptibility (χ’’) at the indicated frequencies. The amplitude of the temperature range is the same in the four panels. -- Figure S9. Linear representation of fits of the relaxation time to the critical slowing down (a), and evolution of the total frequency shift of the in-phase ac susceptibility with the Co fraction. -- Table S1. Results from the fit of the temperature dependence of the relaxation time (as extracted from AC susceptibility curves) to the critical slowing down law (Equation S1) using an Arrhenius temperature dependence of the prefactor 𝜏𝜏∗, with 𝜏𝜏0=10-13 s (see justification in text), and the anisotropy barriers extracted from the ZFC-FC curves of the corresponding dilute systems. -- Other informations., CN2 is funded by the CERCA program/Generalitat de Catalunya and supported by SEV-2017-0706 grant funded by MCIN/AEI/10.13039/501100011033., Peer reviewed

DOI: http://hdl.handle.net/10261/330509
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330509
HANDLE: http://hdl.handle.net/10261/330509
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330509
PMID: http://hdl.handle.net/10261/330509
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330509
Ver en: http://hdl.handle.net/10261/330509
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330509

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330511
Dataset. 2022

SUPPLEMENTARY MATERIAL. SYNTHESIS, CRYSTAL STRUCTURE, SPECTROSCOPIC CHARACTERIZATION AND THEORETICAL STUDY OF A NEWLY CARBOHIDRAZINE MOLECULE

  • Soria-Martínez, Rubén
  • Mendoza-Meroño, R.
  • García-Granda, Santiago
Supplementary Data S1. Supplementary Raw Research Data., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/330511
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330511
HANDLE: http://hdl.handle.net/10261/330511
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330511
PMID: http://hdl.handle.net/10261/330511
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330511
Ver en: http://hdl.handle.net/10261/330511
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/330511

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