Browsing by Author "Zárate, Ximena"
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- ItemA family of substituted hydrazonoisoxazolones with potential biological properties(2016) Bustos, Carlos; Molins, Elies; Cárcamo, Juan Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno Villoslada, Ignacio; Nishide, Hiroyuki; Zárate, Ximena; Schott Verdugo, Eduardo Enrique
- ItemA silver coordination cage assembled from [Ag2(bis(isoxazolyl))(3)] : DFT approach to the binding forces within the host-guest interactions(2016) Guajardo Maturana, Raúl; Zárate, Ximena; Claveria Cádiz, Francisca; Schott Verdugo, Eduardo Enrique
- ItemDFT studies on coordination models for adsorption essays of Cu(II) and Ni(II) solutions in modified silica gel with iminodiacetic groups(2017) Carreño, Alexander; Schott Verdugo, Eduardo Enrique; Zárate, Ximena; Manriquez, Juan Manuel; Vega, Juan C.; Mardones, Miguel; Cowley, Alan H.; Chávez Madariaga, Ivonne; Hinestroza, Juan P.; Arratia Pérez, Ramiro
- ItemEffects of the Acceptor Unit in Dyes with Acceptor-Bridge-Donor Architecture on the Electron Photo-Injection Mechanism and Aggregation in DSSCs(2016) Zárate, Ximena; Claveria Cádiz, Francisca; Arias Olivares, David; Rodriguez Serrano, Angela; Natalia Inostroza; Schott Verdugo, Eduardo Enrique
- ItemEnergy conversion process of substituted phthalocyanines with potential application to DSSC : a theoretical study(2018) Linares Flores, Cristián; Schott Verdugo, Eduardo Enrique; Clavería Cádiz, Francisca; Zárate, Ximena
- ItemFluorescent B(III) and Sn(IV) Schiff base: Synthesis, photophysical properties, emergent behavior, applications, and fluorescence mechanism(Elsevier Ltd., 2026) Ibarra-Rodríguez, Marisol; Jiménez-Pérez, Víctor M.; Lara-Cerón, Jesús A.; Molina-Paredes, Areli A.; Hidalgo-Rosa, Yoan ; Schott Verdugo, Eduardo; Paez-Hernández, Dayán; Treto-Suárez, Manuel A.; Zárate, Ximena; Muñoz-Flores, Blanca M.In this review, we describe the preparation methods, photophysical properties, and applications of fluorescent Boron(III) and Tin(IV) Schiff base. Although Schiff base have been known for a long time, Boron(III) and Tin(IV) compounds derived from them have gained significant attention in materials chemistry in recent decades. Remarkably, fluorescent organoboron and organotin complexes offer several advantages, such as being synthesized via green methods and exhibiting desirable physical and optical properties. Notably, the low cytotoxicity of organoboron compounds makes them excellent fluorescence dyes for in vitro and in vivo bioimaging. We present the most recent studies of Boron(III) and Tin(IV) compounds and highlight the favorable photophysical and physicochemical properties. Furthermore, we discuss materials that respond to various stimuli -physical, chemical and biological. Some fluorescent organoboron and tin complexes behave as smart materials, showing multi-stimuli responsiveness through processes such as mechanochromism, thermochromism, piezochromism, and vapochromism, most of which are observed in the solid-state. We also include several quantum chemical studies aimed at understanding the electronic structures and optical properties of these fluorescent Schiff base complexes.
- ItemNew 3, 4, 5-Trisubstituted Isoxazole Derivatives with Potential Biological Properties(2015) Bustos, Carlos; Molins, Elies; Cárcamo, Juan Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno Villoslada, Ignacio; Nishide, Hiroyuki; Mesías Salazar, Ángela Diana; Zárate, Ximena; Schott Verdugo, Eduardo Enrique
- ItemNovel schiff base self-condensed oligomers in complexation with metallic triflates of low-band gap properties(2015) Sánchez, Christian O.; Sobarzo Aucal, Patricio Antonio; Schott Verdugo, Eduardo Enrique; Zárate, Ximena; Bustos, Carlos; Sánchez, Christian O.; Sobarzo Aucal, Patricio Antonio; Schott Verdugo, Eduardo Enrique; Zárate, Ximena; Bustos, Carlos
- ItemPhotophysical properties of [Cu(binap)(2)](+) and [Pd(binap)(2)] complexes : a theoretical study(2012) Zárate, Ximena; Schott Verdugo, Eduardo Enrique; Ramírez Tagle, Rodrigo; MacLeod Carey, Desmond; Arratia Pérez, Ramiro
- ItemQuantum chemical elucidation of the luminescence mechanism in a europium(iii) co-doped UiO-66 chemosensor selective to mercury(ii)(2025) Hidalgo-Rosa, Yoan; Echevarría-Valdés, Yoslainy; Saavedra-Torres, Mario; Paez-Hernández, Dayán; Schott Verdugo, Eduardo Enrique; Zárate, XimenaLanthanide(iii) ions can be incorporated into metal-organic frameworks (MOFs) to form Ln@MOFs through post-synthetic procedures. This makes the MOFs efficient luminescent chemical sensors for detecting trace amounts of heavy metals. In this report, a quantum chemical theoretical protocol has been carried out to elucidate the detection principle of the turn-off luminescence mechanism in a Eu@UiO-66(DPA)-type MOF selective to Hg2+ ions. UiO-66(DPA) is an iso-reticular MOF of UiO-66 constructed from the Zr6-cluster [Zr6(μ3-O)4(μ3-OH)4]12+ and the ligands 1,4-benzenedicarboxylate (BDC) and 2,6-pyridinedicarboxylate (DPA) as linkers. The sensitization and energy transfer (ET) in UiO-66(DPA) doped with Eu3+ were analyzed using multireference ab initio CASSCF/NEVPT2 methods and time-dependent density functional theory (TD-DFT). The cluster model used in the calculations comprises the Z6-cluster/BDC/DPA fragments with the DPA ligand coordinating to Eu3+ or Hg2+ ions. The proposed sensitization pathway involves intersystem crossing from S1(DPA) to T1(DPA), a plausible subsequent energy transfer from T1(DPA) to the 5D1 state of Eu3+, and then vibrational relaxation to the emissive 5D0 state. These results also suggest that the electronic states of the BDC ligand can be strengthened by the population of the T1 electronic states of the DPA antenna via ET. Periodic DFT calculations confirm the electronic state mixture of BDC and DPA linkers in the conduction bands, just above the electronic state of Eu3+ ions, which is in concordance with the proposed Eu3+ sensitization pathways. The assessed optical properties (absorption and emission) of Hg2+@UIO-66(DPA) explain the experimental behavior of this chemosensor when the Hg2+ ion replaces the Eu3+ ion and the luminescence diminishes.
- ItemRare-earth-based-metal-organic frameworks with improved visible light harvesting properties: a quantum chemistry study(2023) Hidalgo Rosa, Yoan; Saavedra Torres, Mario; Koivisto, Bryan D.; Treto Suárez, Manuel A.; Paez Hernández, Dayan; Zárate, Ximena; Schott Verdugo Eduardo EnriqueThis report proves that improving the visible-light-harvesting properties in rare-earth-based metal-organic frameworks (RE-MOFs) (labelled as RE-UiO-66, UiO = University of Oslo MOFs), with the aim of performing as potential visible-light-driven photocatalysts, is achievable. Thus, the design of MOFs with specific applications, especially those involving sunlight and material interactions, represents a growing field, which has been addressed in the herein work using quantum mechanical tools. We achieved to relate the light absorption properties with the structure in systems Y-UiO-66, Sc-UiO-66 and La-UiO-66, by evaluating the inclusion of well-known electron donor substituents in the structure of the 1,4-benzenedicarboxylate (BDC) linker (i.e. BDC-R, R: -CH3, -OH, -SH and -NH2). The electronic structure and optical properties of Y-UiO-66 were rigorously investigated using computational techniques combining molecular and periodic density functional theory (DFT) calculations. As a remarkable result, it was shown that including the groups -SH or -NH2 in the BDC linker, induced a shift in the absorption bands to the visible region (>= 400 nm). Hence, a group of new RE-MOFs materials with optimal structural and photocatalytic properties is proposed. This could encourage researchers to prepare these new materials to be tested in photocatalysis, such as cleaving the C-H bond, water splitting or photocatalytic degradation of organic contaminants.
- ItemRelativistic scalar and spin-orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re-2(CO)(8)(mu-BiPh)(2)] and [Re-2(CO)(8)(mu-BiPh2)(2)] clusters(2011) Schott Verdugo, Eduardo Enrique; Zárate, Ximena; Arratia Pérez, Ramiro
- ItemRole of the main adsorption modes in the interaction of the dye [COOH–TPP-Zn(ii)] on a periodic TiO2 slab exposing a rutile (110) surface in a dye-sentized solar cell(2014) Gómez, Tatiana; Zárate, Ximena; Schott Verdugo, Eduardo Enrique; Arratia Pérez, Ramiro
- ItemSubstituted phenylhydrazono derivatives of curcumin as new ligands, a theoretical study(2015) Lily, Arrue; Zárate, Ximena; Stephan Schott-Verdugo; Schott Verdugo, Eduardo Enrique
- ItemSynthesis of Au Nanoparticles Assisted by Linker-Modified TiO2 Nanoparticles(2018) Ortiz Rodríguez, Pedro David; Castillo Rodríguez, Judith; Zárate, Ximena; Martin Trasanco, R.; Benito, Mónica; Mata, Ignasi; Molins, Elies; Schott Verdugo, Eduardo Enrique
- ItemSynthesis, characterization and computational studies of (e)-2-{[(2-aminopyridin-3-yl) imino]-methyl}-4,6-di-tert-butylphenol(2014) Carreño, Alexander; Vega, Andrés; Zárate, Ximena; Schott Verdugo, Eduardo Enrique; Gacitúa Santelices, Manuel Alejandro; Valenzuela, Ninnette; Preite, Marcelo Daniel; Manríquez M., Juan Manuel; Chávez Madariaga, Ivonne; Carreño, Alexander; Vega, Andrés; Zárate, Ximena; Schott Verdugo, Eduardo Enrique; Gacitúa, Manuel; Valenzuela, Ninnette; Preite, Marcelo Daniel; Manríquez M., Juan Manuel; Chávez Madariaga, Ivonne
- ItemSynthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family.(2017) Arrue, Lily; Rey, Marina; Rubilar Hernández, Carlos; Correa Alfaro, Sebastián; Molins, Elies; Norambuena, Lorena; Zárate, Ximena; Schott Verdugo, Eduardo Enrique
- ItemThe aromaticity of the [Re3(μ-X)3X9]3− clusters, X = Cl, Br, I(2012) Ramírez Tagle, Rodrigo; Alvarado Soto, Leonora; Schott Verdugo, Eduardo Enrique; Zárate, Ximena; Arratia Pérez, Ramiro
- ItemThe Nature of the Donor Motif in Acceptor-Bridge-Donor Dyes as an Influence in the Electron Photo-Injection Mechanism in DSSCs(2016) Zárate, Ximena; Schott Verdugo, Stephan; Rodríguez Serrano, Angela; Schott Verdugo, Eduardo Enrique
- ItemTheoretical study of aromatic-antiaromatic pairs as material in organic solar cells of double light harvesting(2016) Martínez, Iván; Schott Verdugo, Eduardo Enrique; Chávez Madariaga, Ivonne; Manriquez, Juan Manuel; Zárate, Ximena