Person: Alcolea Palafox, Mauricio
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First Name
Mauricio
Last Name
Alcolea Palafox
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Department
Química Física
Area
Química Física
Identifiers
14 results
Search Results
Now showing 1 - 10 of 14
- Project number: 3
Item Elaboración de material audiovisual de uso en asignaturas prácticas y teórico prácticas de grados y dobles grados que tratan la química(2023) Isasi Marín, Josefa; Alcolea Palafox, Mauricio; Fernández-Ramos Humanes, Miguel; Rapp Diez de la Cortina, María; Hernán García, Esther; de la Lastra Martínez, Jaime; Alba Isasi, Pablo; Cáceres Ramos, Silvia; Alba Isasi, Carlos; Herranz Muñoz, Irene; Gordo Lozano, Marta; Luliana Ionita, Andrea; García Calvo, Elena; Espada Morán, Luis; Villa García, Mª Isabel; Martín Gandul, Mª del Carmen; Arévalo Cid, Pablo; Martinez Pacheco, Andrea; Boulahya, Khalid; Marco Arquero, Alexia; Arquero Avilés, María Del Rosario; Marco Arquero, Carla; Marco Arquero, María; Marco Cuenca, Gonzalo; Criado García, Mª Rosario; Sánchez Calero, LuisaEn el desarrollo del proyecto se han elaborado un total de 25 tutoriales que se convertirán en la guía con la que los estudiantes y el profesorado podrán recordar el funcionamiento de todos los softwares utilizados durante el grado (Excel, Origin, Avogadro, ChemSketch, Vesta, X´pert, Checkell, Hyperchem y Fullprof), pudiendo aprender además aquello que no se asimiló bien o lo que nunca se llegó a conocer de estos programas. Este material está ya a disposición de todos los estudiantes de la UCM y de otras universidades en el canal QuimIsasi (https://www.youtube.com/channel/UCNG3-lLP2AetTksEBC0hAw) en el espacio de título "Material audiovisual de uso en asignaturas prácticas de grados que tratan la Química", siendo de suma utilidad para el alumnado que vaya a cursar o que cursará diferentes asignaturas prácticas y teórico-prácticas incluidas en grados y dobles grados que tratan la Química. El análisis y evaluación del material audiovisual elaborado podrá permitir un aprendizaje más eficaz del manejo de distintos programas que, como se verá, va a permitir llevar a cabo: cálculos generales y estadísticos, creación de bases de datos, dibujos de moléculas y su simetría, representación de estructuras de compuestos inorgánicos/orgánicos y cálculos de parámetros de celdilla de esas estructuras o de sus momentos magnéticos. Item Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation(International Journal of Molecular Sciences, 2019) Onami, Yuika; Koya, Ryousuke; Kawasaki, Takayasu; Aizawa, Hiroki; Nakagame, Ryo; Miyagawa, Yoshito; Haraguchi, Tomoyuki; Akitsu, Takashiro; Tsukiyama, Koichi; Alcolea Palafox, MauricioAn infrared free electron laser (IR-FEL) can decompose aggregated proteins by excitation of vibrational bands. In this study, we prepared hybrid materials of protein (human serum albumin; HSA) including several new Schiff base Zn(II) complexes incorporating amino acid (alanine and valine) or dipeptide (gly-gly) derivative moieties, which were synthesized and characterized with UV-vis, circular dichroism (CD), and IR spectra. Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were also performed to investigate vibrational modes of the Zn(II) complexes. An IR-FEL was used to irradiate HSA as well as hybrid materials of HSA-Zn(II) complexes at wavelengths corresponding to imine C=N, amide I, and amide II bands. Analysis of secondary structures suggested that including a Zn(II) complex into HSA led to the structural change of HSA, resulting in a more fragile structure than the original HSA. The result was one of the characteristic features of vibrational excitation of IR-FEL in contrast to electronic excitation by UV or visible light.- Project number: PIMCD73/23-24
Item Utilización de la metodología de Simulación clínica en la entrevista clínica para estudiantes de estudiantes de ciencias de la salud.(2024) Martínez Jiménez, Eva María; Becerro De Bengoa Vallejo, Ricardo; Zaragoza García, Ignacio; Posada Moreno, María Paloma; Alcolea Palafox, Mauricio; Calvo Lobo, César; Pedraza Velasco, María Lourdes De; Pérez Boal, Eduardo; Casado Hernández, Israel; Soriano Medrano, Alfredo; Rodríguez Sanz, David; Muñoz Sánchez, José Luis; Rodríguez Sancho María José; Martínez Jiménez, Eva María Item Synthesis, structural and morphological characterization and photoluminescence study of Y0.9Er0.1−xYbxVO4 materials(Journal of alloys and compounds, 2022) Rapp, M.; Isasi Marín, Josefa; Alcolea Palafox, Mauricio; Muñoz Ortiz, T.; Ortiz Rivero, E.Erbium/ytterbium-dopped Y0.9Er0.1−xYbxVO4 samples with x = 0, 0.01, 0.05 and 0.09 were synthesized by hydrothermal synthesis at basic pH with urea addition. For comparison purposes, another sample with x = 0 was also prepared by the solgel method. X-ray diffraction patterns were indexed on the basis to a tetragonal symmetry of space group I41/amd with Z = 4 compatible with a zircon-type, in good agreement with FTIR spectra. Additionally, some of the samples were coated with silica, and the successful coating process was verified in both X-ray diffraction profiles and FTIR spectra. Particles of two different morphologies were found in transmission electron microscopy images of uncoated samples, some spherical with sizes between 14 and 20 nm and others elongated. A shell of ~ 5 nm thickness was also observed in silica covered samples. The relationship between dopant content and the luminescence emission was systematically explored. Erbium-doped samples exhibit bright green fluorescence under stimulation at 360 nm. The substitution of erbium by ytterbium successfully produced an up-conversion emission under stimulation at 808 nm, being able to observe green and red emission bands. The potential use as fluorescent thermometers of erbium/ ytterbium doped samples at 300, 325 and 350 K was finally investigatedItem Combined NMR sectroscopy and quantum-chemical calculations in fluorescent 1,2,3-triazole-4-carboxylic acids fine structures analysis(International Journal of Molecular Sciences, 2023) Safronov, Nikita E.; Kostova, Irena P.; Alcolea Palafox, Mauricio; Nataliya P. BelskayaThe peculiarities of the optical properties of 2-aryl-1,2,3-triazole acids and their sodium salts were investigated in different solvents (1,4-dioxane, dimethyl sulfoxide DMSO, methanol MeOH) and in mixtures with water. The results were discussed in terms of the molecular structure formed by inter- and intramolecular noncovalent interactions (NCIs) and their ability to ionize in anions. Theoretical calculations using the Time-Dependent Density Functional Theory (TDDFT) were carried out in different solvents to support the results. In polar and nonpolar solvents (DMSO, 1,4-dioxane), fluorescence was provided by strong neutral associates. Protic MeOH can weaken the acid molecules’ association, forming other fluorescent species. The fluorescent species in water exhibited similar optical characteristics to those of triazole salts; therefore, their anionic character can be assumed. Experimental 1H and 13C-NMR spectra were compared to their corresponding calculated spectra using the Gauge-Independent Atomic Orbital (GIAO) method and several relationships were established. All these findings showed that the obtained photophysical properties of the 2-aryl-1,2,3-triazole acids noticeably depend on the environment and, therefore, are good candidates as sensors for the identification of analytes with labile protons.Item Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods(Pharmaceuticals, 2014) Álvarez Ros, Margarita; Alcolea Palafox, MauricioThe five tautomers of the drug acyclovir (ACV) were determined and optimised at the MP2 and B3LYP quantum chemical levels of theory. The stability of the tautomers was correlated with different parameters. On the most stable tautomer N1 was carried out a comprehensive conformational analysis, and the whole conformational parameters (R, β, Φ, φ1, φ2, φ3, φ4, φ5) were studied as well as the NBO Natural atomic charges. The calculations were carried out with full relaxation of all geometrical parameters. The search located at least 78 stable structures within 8.5 kcal/mol electronic energy range of the global minimum, and classified in two groups according to the positive or negative value of the torsional angle j1. In the nitrogen atoms and in the O2' and O5' oxygen atoms of the most stable conformer appear a higher reactivity than in the natural nucleoside deoxyguanosine. The solid state was simulated through a dimer and tetramer forms and the structural parameters were compared with the X-ray crystal data available. Several general conclusions were emphasized.- Project number: 4
Item Ventana virtual a un laboratorio de química(2019) Isasi Marín, Josefa; Abuin Vences, Natalia; Arévalo Cid, Pablo; Alcaraz Romo, Lorena; Alcolea Palafox, Mauricio; Fernández González, Mario; Caballero Sánchez, Elena; González Rodríguez, Diego; Espada Morán, Luis; Villa García, María Isabel; Boulahya, Khalid; Morocho Chávez, Erika Patricia; Rodríguez Boehm, Íñigo; Martínez Fernández, Alejandro; Criado García, Rosario Presentación; Gómez de Castro, Consuelo; Pañeda de la Peña, Victoria; Fernández Sola, Julia; Torres Álvarez, SergioEl proyecto desarrollado pone a disposición de los centros docentes en un canal de YouTube, https://www.youtube.com/channel/UCNG3-lLP2AetT-ksEBC0hAw, una ventana virtual a un laboratorio de química. Se visualizan vídeos de prácticas diseñadas para hacer mucho más comprensible el estudio de la química general. Item Superparamagnetic and light-emitting bifunctional nanocomposites of iron oxide and erbium or thulium doped yttrium orthovanadate(Journal of Alloys and Compounds, 2022) Rapp Díez de la Cortina, María; Lozano Vilches, Yaiza; Fernández Ramos, Miguel; Isasi Marín, Josefa; Alcolea Palafox, MauricioAdvances in biomedical research have increased interest in obtaining and studying new bifunctional materials for use in theragnostic. Here we describe in detail the preparation of new magnetic-fluorescent bifunctional (Y0.9Ln0.1VO4/Fe3O4)@SiO2 and [(Y0.9Ln0.1VO4 @SiO2)/Fe3O4)@SiO2] nanocomposites with Ln = Er or Tm. In addition, their magnetic and optical properties were carefully analyzed. The influence of Fe3O4 content and the silica shell thickness on the fluorescent emission in the VIS-NIR region of Y0.9Ln0.1VO4 cores was evaluated as well as their use as display systems with the possibility of directing them by means of external magnetic fields. Samples were prepared using wet chemistry methods involving low temperatures and short reaction times. Y0.9Ln0.1VO4 samples that are not easily oxidizable were prepared by a hydrothermal method, while Fe3O4 sample was synthesized by a coprecipitation process in which the mixture of precursors was treated at very low temperature to avoid oxidation. The powder amalgamation of both Y0.9Ln0.1VO4 and Fe3O4 samples was possible due to the silica polymeric network synthetized by a modified Stöber method. The purity of all samples was ensured by XRD and FTIR techniques. Diffraction profiles of Y0.9Ln0.1VO4 samples show diffraction maxima that can be indexed to a tetragonal symmetry of space group I41/amd, compatible with the zircon structure-type of YVO4 host. All reflections present in the diffraction profile of Fe3O4 sample can be indexed to a cubic symmetry of space group Fd3̅m, characteristic of an inverse spinel structure-type. The amorphous silica incorporation on the samples was also evaluated by TEM images. Studies of the magnetic behavior and luminescent emission intensity of the investigated samples showed their dependence on both, the silica coating thickness, and the contact or not between the luminescent samples and the magnetic powder.Item New magnetic-fluorescent bifuntional (Y0.9Ln0.1VO4/Fe3O4)@SiO2 and [(Y0.9Ln0.1VO4@SiO2)/Fe3O4@SiO2] materials(Ceramics International, 0022) Fernández-Ramos, Miguel; Isasi Marín, Josefa; Alcolea Palafox, Mauricio; Muñoz-Ortiz, Tamara; Ortiz-Rivero, ElisaThe preparation and study of new bifunctional (Y0.9Ln0.1VO4/Fe3O4)@SiO2 and [(Y0.9Ln0.1VO4@SiO2)/ Fe3O4@SiO2] samples with Ln = Nd or Tb is described in detail. The influence of Fe3O4 content and silica coating on Y0.9Ln0.1VO4@SiO2 samples is analyzed to decide on their potential utility. Materials of this type are currently of great interest in the biomedicine field based on their potential use as bifunctional materials. On the one hand, because they can be directed using an external magnetic field and, on the other, because they can allow the visualization of diseased cells after appropriate functionalization. Y0.9Ln0.1VO4 samples with Ln = Nd or Tb were prepared by a hydrothermal process, while Fe3O4 sample was prepared by the coprecipitation method. These samples and different mixtures of them were treated with tetraethyl orthosilicate (TEOS) to proceed with their silica coating. All diffraction maxima of Y0.9Ln0.1VO4 samples were indexed on a tetragonal symmetry of space group I41/amd, compatible with a zircon structure-type. In the case of Fe3O4 sample, all reflections were indexed to a cubic symmetry of space group Fd 3 m, characteristic of an inverse spinel structure-type. These results also agreed well with the FTIR spectra of the investigated samples. For the first time, the experimental FTIR study of Y0.9Ln0.1VO4 samples was complemented with a theoretical vibrational study based on the YVO4 structure. To carry out this theoretical study, different density functional theory (DFT) methods and different basis sets were used. Silica presence in samples was clearly verified in both, the XRD profiles and the FTIR spectra. Elongated and spherical particles are found in TEM images of these samples. The study of PL emission and magnetic behavior showed that [(Y0.9Ln0.1VO4@SiO2)/Fe3O4@SiO2] samples are the most suitable for use as bifunctional materials.Item Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes(International Journal of Molecular Sciences, 2019) Alcolea Palafox, Mauricio; Franklin Benial, A. Milton; K. Rastogi, V.The molecular structure of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil was analyzed under the effect of the first and second hydration shell by using the B3LYP density functional (DFT) method, and the results were compared to those obtained for the uracil molecule. A slight difference in the water distribution appears in these molecules. On the hydration of these molecules several trends in bond lengths and atomic charges were established. The ring in uracil molecule appears easier to be deformed and adapted to different environments as compared to that when it is thio-substituted. Molecular docking calculations of 2-thiouracil against three different pathogens: Bacillus subtilis, Escherichia coli and Candida albicans were carried out. Docking calculations of 2,4-dithiouracil ligand with various targeted proteins were also performed. Different DNA: RNA hybrid microhelixes with uridine, 2-thiouridine, 4-thiouridine and 2,4-dithiouridine nucleosides were optimized in a simple model with three nucleotide base pairs. Two main types of microhelixes were analyzed in detail depending on the intramolecular H-bond of the 2′-OH group. The weaker Watson–Crick (WC) base pair formed with thio-substituted uracil than with unsubstituted ones slightly deforms the helical and backbone parameters, especially with 2,4-dithiouridine. However, the thio-substitution significantly increases the dipole moment of the A-type microhelixes, as well as the rise and propeller twist parameters.