• A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies 

  Vilella, Laia; Conde Alcántara, Ana Isabel; Ballcells, David; Díaz Requejo, María Mar; Lledós, Agustín; Pérez Romero, Pedro José (Royal Society of Chemistry, 2017)

  A dual mechanism for direct benzene catalytic hydroxylation is described. Experimental studies and DFT calculations have provided a mechanistic explanation for the acid-free, TpxCu-catalyzed hydroxylation of benzene with ...

  

• Experimental and theoretical evidence of zinc structurally bound in vermiculite from naturally metal-enriched soils 

  Fernández Caliani, Juan Carlos; Timón, V.; Rivera Cantero, María Belén; Giráldez Díaz, Inmaculada; Pérez López, Rafael (Mineralogical Society, 2013)

  This paper provides evidence of appreciable amounts of Zn (up to 0.52 a.p.f.u.) residing in the crystal structure of trioctahedral vermiculite; the results were obtained by a combination of experimental methods (X-ray ...

  

• Drug delivery by controlling a supramolecular host–guest assembly with a reversible photoswitch 

  Basílio, Nuno; Pischel, Uwe (Wiley, 2016)

  The reversibly switchable trans‐chalcone/flavylium photochromic system was successfully coupled to the complexation equilibrium of a drug‐cucurbit[7]uril host–guest assembly. Hence, the phototriggered release of memantine ...

  

• Red-emitting tetracoordinate organoboron chelates : synthesis, photophysical properties, and fluorescence microscopy 

  Fernandes Pais, Vânia Cristina; Ramírez López, Pedro; Romero Arenas, Antonio; Collado, Daniel; Nájera, Francisco; Pérez Inestrosa, Ezequiel; Fernández, Rosario; Lassaletta, José M.; Ros, Abel; Pischel, Uwe (American Chemical Society, 2016)

  Seven tetra-coordinate organoboron fluorophores with hetero-biaryl N,O or N,N chelate ligands were prepared and photophysically characterized (in toluene). The electronic variation of the heteroaromatic moiety provided a ...

  

• Strongly Emissive and Photostable Four‐Coordinate Organoboron N,C Chelates and Their Use in Fluorescence Microscopy 

  Fernandes Pais, Vânia Cristina; Alcaide, María M.; Pischel, Uwe (Wiley, 2015)

  Six strongly fluorescent four-coordinate organoboron N,C chelates containing an aryl isoquinoline skeleton were prepared. Remarkably, the fluorescence quantum yields reach values of up to 0.74 in oxygen-free toluene. The ...

  

• Phototriggered release of amine from a cucurbituril macrocycle 

  Vázquez, J.; Romero, M.A.; Dsouza, R. N.; Pischel, Uwe (Royal Society of Chemistry, 2016)

  A method for the phototriggered release of a biogenic amine from the host–guest complex with the cucurbit[7]uril macrocycle in aqueous solution was devised. The approach exploits a photoinduced pH jump from 8 to 5, combined ...

  

• Five-Component Self-Assembly of Cucurbituril-Based Hetero-pseudorotaxanes 

  Parente Caldeira Carvahlo, Cátia Diana; Domínguez Hidalgo, Zoe; Domínguez Linares, Cristina; El- Sheshtawy, Hamdy S.; Da Silva, José Paulo; Fernández Arteaga, Jesús; Pischel, Uwe (Wiley Open Access, 2017)

  [5]Pseudorotaxanes can be obtained by self-sorting using heteroditopic guests and various cucurbituril homologues as hosts. The assembly and chemically induced disassembly of the pseudorotaxanes can be monitored by measuring ...

  

• Easy Access to a Cyclic Key Intermediate for the Synthesis of Trisporic Acids and Related Compounds 

  González Delgado, José Ángel; Escobar, Gustavo; Fernández Arteaga, Jesús; Barrero, Alejandro F. (MDPI, 2014)

  The synthesis of a cyclohexane skeleton possessing different oxygenated functional groups at C–3, C–8 and C–9, and a 1,6-double bond has been accomplished in 10 steps with an overall 17% yield. This compound is a key ...

  

• A fully recyclable heterogenized Cu catalyst for the general carbene transfer reaction in batch and flow 

  Maestre Cera, Lourdes; Ozkal, Erhan; Ayats, Carles; Beltrán Martín, Álvaro; Díaz Requejo, María Mar; Pérez Romero, Pedro José; Pericàs, Miquel A. (Royal Society of Chemistry, 2015)

  A polystyrene-linked tris(triazolyl)methanecopper(I) cationic catalyst operates under heterogeneous conditions for the reaction of ethyl diazoacetate (EDA) with an array of substrates. Carbon–hydrogen as well as X–H (X ...

  

• On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation 

  Garrido, J. M.; Algaba Fernández, Jesús; Míguez, J. M.; Mendiboure, B.; Moreno-Ventas Bravo, Ignacio; Piñeiro, M. M.; Jiménez Blas, Felipe (AIP Publishing, 2016)

  We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six di↵erent molecular models, three of them based on the ...

  

• Black Carbon aerosol measurements and simulation in two cities in south-west Spain 

  Milford, Celia; Fernández Camacho, Rocío; Sánchez de la Campa Verdona, Ana María; Rodríguez, Sergio; Castell, Nuria; Marrero, Carlos; Bustos, J. J.; Rosa Díaz, Jesús de la; Stein, Ariel (Elsevier, 2016)

  Black carbon (BC) has been simulated for south-west Spain with the air quality model CAMx driven by the MM5 meteorological model, with a spatial resolution of 2 km × 2 km and a temporal resolution of 1 h. The simulation ...

  

• Stable N-heterocyclic carbene (NHC)-palladium(0) complexes as active catalysts for olefin cyclopropanation reactions with ethyl diazoacetate 

  Martín, Carmen; Molina, Francisco; Álvarez, Eleuterio; Rodríguez Belderraín, Tomás (Wiley-VCH Verlag, 2011)

  The Pd(0) complexes NHCPdLn (NHC = N-heterocyclic carbene ligand; L = styrene for n = 2 or PR3 for n = 1) efficiently catalyze the olefin cyclopropanation using ethyl diazoacetate (EDA) as the carbene source with ...

  

• Mechanism of Side Reactions in Alkane C-H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Study 

  Braga, Ataualpa A. C.; Caballero Bevia, Ana; Urbano Baena, Juan; Díaz Requejo, María Mar; Pérez Romero, Pedro José; Maseras, Felius (Wiley-VCH Verlag, 2011)

  DFT computational methods were applied to the mechanistic study of the formation of fumarate and maleate derivatives in a solution containing alkane, TpBr3M [M=Cu, Ag; TpBr3=hydrotris(3,4,5-tribromopyrazolyl)borate] and ...

  

• Atom Transfer Radical Reactions as a Tool for Olefin Functionalization : On the Way to Practical Applications 

  Muñoz Molina, José María; Rodríguez Belderraín, Tomás; Pérez Romero, Pedro José (Wiley-VCH Verlag, 2011)

  Transition-metal-catalyzed atom transfer radical reactions of halogenated compounds with olefins constitute a versatile tool in organic synthesis within the area of C–C bond forming transformations. The inter- or intramolecular ...

  

• Direct, Copper-Catalyzed Oxidation of Aromatic C-H Bonds with Hydrogen Peroxide under Acid-Free Conditions 

  Conde Alcántara, Ana Isabel; Díaz Requejo, María Mar; Pérez Romero, Pedro José (Royal Society of Chemistry, 2011-06)

  The direct oxidation of benzene into phenol using hydrogen peroxide has been achieved in the absence of any acid with TpxCu(NCMe) complexes as the catalysts. In the case of anthracenes as the substrates, valuable ...

  

• Silver-Catalyzed C-C Bond Formation between Methane and Ethyl Diazoacetate in Supercritical CO2 

  Caballero Bevia, Ana; Despagnet-Ayoub, Emmanuelle; Díaz Requejo, María Mar; Díaz Rodríguez, Alba; González Núñez, María Elena; Mello, Rosella; Muñoz, Bianca K.; Ojo, Wilfried-Solo; Asensio, Gregorio; Etienne, Michel; Pérez Romero, Pedro José (American Association for the Advancement of Science, 2011-05)

  Even in the context of hydrocarbons’ general resistance to selective functionalization, methane’s volatility and strong bonds pose a particular challenge. We report here that silver complexes bearing perfluorinated ...

  

• Exclusive Aromatic vs Aliphatic C-H Bond Functionalization by Carbene Insertion with Gold-based Catalysts 

  Rivilla de la Cruz, Iván; Gómez Emeterio, Bella Pilar; Romero Fructos-Vázquez, Manuel; Díaz Requejo, María Mar; Pérez Romero, Pedro José (American Chemical Society, 2011)

  The direct functionalization of aromatic C-H bonds by carbene insertion from diazocompounds catalyzed by gold complexes with N-heterocyclic ligands is described. The reaction is completely selective toward the Csp2-H bonds, ...

  

• Intermetallic coinage metal-catalyzed functionalization of alkanes with ethyl diazoacetate : gold as a ligand 

  Fuentes, M. Ángeles; Rodríguez Castillo, María; Monge, Miguel; Olmos, M. Elena; López de Luzuriaga, José M.; Caballero Bevia, Ana; Pérez Romero, Pedro José (Elsevier, 2011)

  The complexes [Au2M2(C6F5)4(NCMe)2]n (M = Cu, 1; M = Ag, 2) have been tested as catalysts for the functionalization of alkanes by the carbene insertion methodology, using ethyl diazoacetate as the carbene source. Moderate ...

  

• Gold-catalyzed naphthalene functionalization 

  Pérez Romero, Pedro José; Díaz Requejo, María Mar; Rivilla de la Cruz, Iván (Beilstein-Institut, 2011)

  The complexes IPrMCl (IPr = 1,3-bis(diisopropylphenyl)imidazol-2-ylidene, M = Cu, 1a; M = Au, 1b) in the presence of one equiv of NaBAr’4 (Ar’ = tetrakis(3,5-bis(trifluoromethyl)phenyl)borate) catalyze the transfer of ...

  

• Mechanistic and Computational Studies of the Atom Transfer Radical Addition of CCl4 to Styrene Catalyzed by Copper Homoscorpionate Complexes 

  Muñoz Molina, Jose María; Saamera, W. M. C.; Maseras, Feliu; Belderrain, Tomás R.; Pérez Romero, Pedro José (2011-02)

  Experimental as well as theoretical studies have been carried out with the aim of elucidating the mechanism of the Atom Transfer Radical Addition (ATRA) of styrene and carbon tetrachloride with a TpxCu(NCMe) complex as the ...

  

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