Listar por autor "López Tocón"
Mostrando ítems 1-20 de 29
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A computational approach for electrochemical SERS.Key role of the surface charges and synergy between EM and CT mechanisms.
Aranda, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José
; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2022-10-12)
We present a computational approach for electrochemical Surface-Enhanced Raman Scattering (EC-SERS). The surface excess of charge induced by the electrode potential (Vel) was introduced by applying an external electric ... -
About the Unexpected Structure and Properties of Molecules Bonded to Metal Nanoclusters.
Aranda Ruiz, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2023)
SERS (Surface-Enhanced Raman Scattering) is a very powerful technique to gain insight into the nature of metal-molecule hybrids on a molecular level. We show the results of combining SERS and theoretical calculations (1) ... -
Charge transfer in the nanoscale and SERS: understanding the huge efficiency of the electrode potencial in tuning the CT states
Centeno-Benigno, Silvia Patricia; Ruano, Cristina; Roman-Perez, Jessica; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2014-09-10)
This work deals with the unexplained efficiency of the electrode potential in tuning the energy of the CT states of hybrid systems formed by molecules and metallic nano structures. Huge energy gain up to 5eV/V observed in ... -
Charge Transfer mechanism in the Surface Enhanced Raman Scattering of 2,2'-bipyridine recorded on a silver electrode
Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José[et al.] (2018-07-17)
Nowadays, Surface Enhanced Raman Spectroscopy (SERS) has become a powerful technique to investigate the electronic structure of surface-molecule hybrid systems due to the huge enhancement of the Raman signal. It is established ... -
Comparative performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2-methylpyrazine adsorbed on a nanostructured silver electrode
Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (Wiley, 2022-11-16)
The effect of the electrode potential in surface-enhanced Raman scattering (SERS) intensities and wavenumbers of 2-methylpyrazine (2MP) was analyzed on the basis of a resonant charge transfer (CT) mechanism by using a ... -
Comparative study of different theoretical approaches for modeling the dependence of the SERS vibrational wavenumbers on the electrode potential
Aranda Ruiz, Daniel; Valdivia Mantas, Samuel; Soto-Martín, Juan; López-Tocón, Isabel; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2019-07-25)
Surface-enhanced Raman scattering (SERS) is a powerful technique to study the electronic structure of charged metal-molecule interfaces, which are relevant in many fields like electrochemistry, heterogeneous catalysis or ... -
Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.
López-Ramírez, María Rosa; Aranda, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Castro, José Luis; Otero-Fernández-de-Molina, Juan Carlos[et al.] (Elsevier, 2020-10-08)
Surface-enhanced Raman scattering of thiobenzoic acid and thiobenzamide have been recorded on three different silver colloids in order to find the chemical species responsible for the spectra and to detect differences ... -
Effect of different excitation wavelength on SERS spectra of pyridine
López-Tocón, Isabel; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos (2018-05-14)
SERS spectra of pyridine has been already recorded on a silver electrode in a potential range from 0.0 to -1.40 V with a saline solution, pyridine / KCl (0.1M / 0.1M), by using the 514.5 nm exciting line. Under these ... -
Effect of the electrode potential on surface-enhanced Raman intensities of 2-methylpyrazine
López-Tocón, Isabel; Centeno-Benigno, Silvia Patricia; Roman-Perez, Jessica; Otero-Fernández-de-Molina, Juan Carlos (2014-05-30)
The effect of the electrode potential on Surface Enhanced Raman Scattering (SERS) intensities of 2-methylpyrazine (2MP) recorded under resonant charge transfer (CT) conditions is analyzed by using a simple theoretical model ... -
Elaboración de material mutimedia y uso de un entorno virtual en el proceso de enseñanza-aprendizaje de las prácticas de laboratorio en Química Física
López-Tocón, Isabel (2017-06-16)
Haciendo uso de las nuevas tecnologías, como es la plataforma educativa Moodle, se ha desarrollado una nueva estrategia didáctica más activa y dinámica en la impartición de las prácticas de laboratorio en asignaturas ... -
Elaboración de pruebas de conocimiento en un entorno virtual como método de evaluación continua
López-Tocón, Isabel; Centeno-Benigno, Silvia Patricia; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos (2015-06-22)
Se ha realizado una serie de pruebas de conocimiento o cuestionarios, dentro de la plataforma Moodle, como método de evaluación continua de la asignatura de Química Física General que se imparte en el primer curso del Grado ... -
Electrochemical SERS spectra of isonicotinic acid analyzed under a photoinduced charge-transfer mechanism
López-Tocón, Isabel; Roman-Perez, Jessica; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos (2014-05-28)
Isonicotinic (IN) acid is one of the three monocarboxilic derivatives of pyridine in which the acid group is located in para-position of the heterocyclic ring. It is a weak acid (pK2=4.86) and therefore, it is not completely ... -
Espectroscopía computacional de sistemas complejos: superficies metal-molécula y moléculas semirrígidas
(UMA Editorial, 2019-11)Las técnicas espectroscópicas son de gran utilidad para obtener información a nivel atómico y molecular sobre los sistemas en estudio. Para su correcta interpretación, estos resultados deben ser apoyados por cálculos ... -
Evidence as conformational molecular switch of 1,4-bis(4-vinylpyridyl)benzene adsorbed on a nanostructured silver surface: A synergetic study of femtosecond transient absorption spectra, electrochemical SERS records and DFT calculations
López-Tocón, Isabel; García-Castro, Miguel; Otero, Juan Carlos (Elsevier, 2024)
The electrochemical surface-enhanced Raman spectra (SERS) of 1,4-bis(4-vinylpyridyl)benzene (bvpb) recorded at different electrode potentials with three excitation wavelengths (785, 532 and 473 nm) point out there exists ... -
Frequency shift on the potential-dependent surface-enhanced Raman scattering of pyridine: simplified models for metal and solvent effects
Aranda Ruiz, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José (2018-07-18)
The electronic structure of adsorbates is altered when it interacts with a surface, modifying the properties of both entities and giving rise to interesting phenomena related to heterogeneous catalysis or molecular ... -
Modeling the effect of the electrode potential in SERS by electronic structure calculations.
Ávila-Ferrer, Francisco José; Aranda Ruiz, Daniel; Roman-Perez, Jessica; López-Ramírez, María Rosa; López-Tocón, Isabel; Arenas Rosado, Juan Francisco; Otero-Fernández-de-Molina, Juan Carlos; Soto-Martín, Juan[et al.] (2018-07-18)
Surface Enhanced Raman Spectroscopy (SERS), due to the ability of greatly intensify the weak Raman signal of molecules adsorbed to metal surfaces, has proven to be a very useful tool to investigate changes in the electronic ... -
An MS-CASPT2 Study of the Photodecomposition of 4- Methoxyphenyl Azide. Role of Internal Conversion and Intersystem Crossing
Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Arenas Rosado, Juan Francisco; Otero-Fernández-de-Molina, Juan Carlos; Soto-Martín, Juan[et al.] (2019-02-13)
Aryl azides photochemistry is strongly dependent on the substituent relative position, as has been studied by time resolved resonant Raman (TR3) spectroscopy for 4-methoxyphenyl azide and its isomer 3-methoxyphenyl azide. ... -
Nuevas evidencias en espectroscopía SERS: Estructura electrónica dual en interfases cargadas metal-adsorbato
(UMA Editorial, 2022-01-24)La interpretación de los espectros SERS (Surface-Enhanced Raman Spectroscopy) en base a la estructura electrónica del sistema en estudio, resulta complejo ya que depende de cada sistema metal-molécula en particular. La ... -
Procesos de Resonancia Raman en Espectroscopía SERS
(UMA Editorial, 2015)Se han estudiado diversas cuestiones fundamentales relacionadas con el origen de la enorme intensificación que experimenta el espectro Raman de una molécula situada en las proximidades de ciertas superficies metálicas. La ... -
Remembering the old propensity rules of the electromagnetic enhancement mechanism of SERS: reorientation of pyridine on silver electrode induced by the applied potential
Valdivia Mantas, Samuel; García-González, Francisco; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto, Juan; Otero, Juan Carlos[et al.] (ACS, 2024)
Electrochemical SERS of pyridine adsorbed on a silver electrode has been analyzed by comparing the spectra to the calculated normal Raman and resonance Raman intensities of model systems of pyridine bonded to linear silver ...