Listar Artículos por departamento/instituto "Química Física"
Mostrando ítems 1-20 de 60
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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 computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene
(Royal Society of Chemistry, 2021-07-19)We report a computational study on vibronic effects in the spectroscopy, photoinduced processes and decay back to the ground state of aza[7]helicene, a helicene with an unusually high fluorescence quantum yield (QY = ... -
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 ... -
A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch
(Wiley, 2021-06-04)A new compound (1) formed by two antiparallelly disposed tetracyano thienoquinoidal units has been synthesized and studied by electrochemistry, UV/Vis-NIR, IR, EPR, and transient spectroscopy. Self-assembly of 1 on a ... -
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
Cerezo, Javier; Aranda, Daniel; Ávila-Ferrer, Francisco José; Santoro, Fabrizio; Prampolini, Giacomo (ACS Publications, 2019-12-19)
We present a general mixed quantum classical method that couples classical molecular dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible molecules in the condensed phase without, in ... -
Aggregation of one-dimensional wires: The case of long oligoynes
(Wiley, 2024)We show an unexpected aggregation phenomenon of a long oligoyne (Py[16]) with 16 contiguous triple bonds and endcapped with bulky 3,5-bi(3,5-bis-tert-butylphenyl)pyridine groups. Aggregation of 1D π-conjugated oligoyne ... -
Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character.
Dai, Yasi; Zerbini, Andrea; Casado-Cordón, Juan; Negri, Fabrizia (MDPI, 2023-06-08)
The charged forms of π–conjugated chromophores are relevant in the field of organic electronics as charge carriers in optoelectronic devices, but also as energy storage substrates in organic batteries. In this context, ... -
Analyzing the Electrochemical Interaction of the Angiogenesis Inhibitor Batimastat by Surface-Enhanced Raman Spectroscopy
Pięta, Ewa; Paluszkiewicz, Czesława; M. Kwiatek, Wojciech; López-Ramírez, María Rosa (IOAP-MDPI, 2023-02-10)
This is the first work to describe the vibrational properties of the anticancer drug batimastat (BB-94) as an inhibitor of extracellular matrix metalloproteinase with a broad spectrum of activity. In addition, the adsorption ... -
Azuperylene: The Non‐Alternant Isomer of Perylene.
Liu, Shengpei; Díaz-Fernández, Marcos; Zhang, Menglin; Huang, Fei; Chen, Yong; Yang, Yudong; Marín-Beloqui, José Manuel; Lan, Jingbo; You, Jingsong; Casado-Cordón, Juan; Zhang, Cheng[et al.] (Wiley, 2025-05-13)
The isoelectronic isomer of perylene, hereafter called as azuperylene, has been prepared. Electronic structure analysis reveals that the new isomer can be described as a union of two antiparallel azulenes in which the ... -
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 ... -
CASPT2 Study of the Unimolecular Reactions of Nitromethane—A Look at the Roaming Reactions in the Decomposition of Nitromethane: An Exergonic Route at High Temperatures.
Soto-Martín, Juan (MDPI, 2025-03-12)
In this work, we studied the main decomposition reactions on the ground state of nitromethane (CH3NO2) with the CASPT2 approach. The energetics of the main elementary reactions of the title molecule have been analyzed on ... -
Chirality Amplified: Long, Discrete Helicene Nanoribbons
(ACS Publications, 2020-12-30)Here we report the synthesis of two polyhelicene frameworks consisting, from end-to-end, of 18 and 24 fused benzene rings. The latter exhibits the largest electronic circular dichroism in the visible spectrum of any molecule. ... -
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 ... -
Conical Intersections and Intersystem Crossings Explain Product Formation in Photochemical Reactions of Aryl Azides
Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Peláez, Daniel (2019-01-04)
Photochemistry of 3- and 4-methoxyphenyl azide at 266 nm has been studied by means of the complete active space self-consistent field (CASSCF) and multi-configurational second-order perturbation (MS-CASPT2) methods. Minima ... -
Cross-conjugated isothianaphthene quinoids: a versatile strategy for controlling electronic structures
Yamamoto, Keitaro; Moles Quintero, Sergio; Jinnai, Seihou; Jeong, Eunjeong; Matsuo, Kyohei; Suzuki, Mitsuharu; Yamada, Hiroko; Casado-Cordón, Juan; Ie, Yutaka[et al.] (RSC, 2022-02-22)
The elucidation of new structure–property relationships in π-conjugated molecules bearing quinoidal moieties is of relevance because of their use in organic electronics applications and their traditional assimilation as ... -
Dibenzoquinone cyclopentadithiophene diradicaloids show optical transitions of different spin states and anomalous near-infrared emission
Privado, María; Moles Quintero, Sergio; Barrejón, Myriam; De-la-Cruz, Pilar; Janaarthana Babu, P.M.; Casanova, David; Langa, Fernando; Casado-Cordón, Juan[et al.] (Wiley, 2024)
We have prepared a series of bis(semiquinone) compounds with dithiophene bridges of different length that evolve from closed-shell (smaller compound) to full diradical (longer compound) for which the narrow singlet-triplet ... -
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 ... -
Donor-acceptor truxene-based porous polymers: synthesis, optoelectronic characterization and defense-related applications
Mendez-Gil, Nayara; Gámez-Valenzuela, Sergio; Echeverri, Marcelo; Suyo, Gary H.; Ruiz-Delgado, María del Carmen; Gómez-Lor, Berta[et al.] (Wiley, 2024-02-08)
Four donor-acceptor (D-A) polymers are synthesized by combining two different electron donors (truxene and its more electron rich triaza analogue, triindole) with an electron-deficient monomer (benzothiadiazole) through ... -
Dual Synergistic Modulation of Photo-Induced Electron Transfer Processes Between Molecules and Gold Nanopillars for Ultrasensitive Plasmon-Enhanced Raman Scattering.
Ansah, Iris; Aranda, Daniel; Jung, Ho; Park, Sung-Gyu; Kang, Mijeong; Otero-Fernández-de-Molina, Juan Carlos; Kim, Dong-Ho[et al.] (Royal Society of Chemistry, 2021-07-22)
This work presents a synergistic approach to boost plasmon- or surface-enhanced Raman scattering (SERS) by combining molecular and electrical modulators that fine-tune the electronic structure of metal−molecule interfaces, ... -
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 ...