Listar QF - Artículos por autor "Soto-Martín, Juan"
Mostrando ítems 1-10 de 10
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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 ... -
A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
Soto-Martín, Juan; Peláez, Daniel; Otero-Fernández-de-Molina, Juan Carlos (AIP Publishing, 2021-01-28)The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nm photolytic wavelength have been studied with the complete active space self-consistent (CASSCF) method and the multistate second-order ... -
CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm
Soto-Martín, Juan; Peláez, Daniel; Algarra-González, Manuel (AIP, 2023)In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ... -
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 ... -
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 ... -
Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
Algarra-González, Manuel; Soto-Martín, Juan (ACS Publications, 2021-10-22)The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an ... -
Identificationof the PhotoreactiveSpeciesof ProtonatedN‑Nitrosopiperidinein Acid Medium:A CASPT2and DFT Study
Soto-Martín, Juan (ACS, 2023-11-10)In this work, we have studied the initial reaction step after photoexcitation of protonated N-nitrosopiperidine both in the gas and condensed phases. To achieve this end, we have applied the CASPT2 and MP2 wave function ... -
Nanoporous Alumina Support Covered by Imidazole Moiety–Based Ionic Liquids: Optical Characterization and Application
Algarra-González, Manuel; López-Escalante, María Cruz; Martínez de Yuso García, María del Valle; Soto-Martín, Juan (IOAP-MDPI, 2022-11-23)This work analyzes chemical surface and optical characteristics of a commercial nanoporous alumina structure (NPAS) as a result of surface coverage by different imidazolium-based ionic liquids (1-butyl-3-metylimidazolium ... -
Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides
Soto-Martín, Juan; Algarra-González, Manuel; Peláez, Daniel (RSC, 2022-01-31)In this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground and excited states, has been investigated through the use of multiconfigurational CASSCF and MS-CASPT2 electronic structure ... -
Photochemistry of 1-phenyl-1-diazopropane and its diazirine isomer: A CASSCF and MS-CASPT2 study
Soto-Martín, Juan (ACS, 2022-11-06)In this work, we studied the wavelength (520 or 350 nm) dependence of the photochemical decomposition of 1-phenyl-1-diazopropane (PDP) and 1-phenyl-1-propyl diazirine (PED) by means of high-level ab initio quantum chemical ...