Listar por departamento/instituto "Química Física"
Mostrando ítems 1-20 de 283
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2D-Delocalized vs Confined Diradicals
Casado-Cordón, Juan
(2019-07-17)
Diradicals are beautiful chemical objects where the more basic and intricate aspects of the chemical bonding are revealed.1 Not this being important enough, nowadays, diradical-based substrates are becoming very appealing ... -
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 theoretical investigation of the diradical character and cyclophane formation in π-conjugated diradicals.
π-Conjugated diradical compounds which feature unpaired electrons in the ground state are essential for understanding the nature of chemical bonds and have potential applications in material science1. In fact, an important ... -
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 ... -
About Helices and Solvents: VCD and more
Intermolecular forces drive self-organization of molecules, which is ultimately the origin of most the physical and chemical phenomena in Nature. Molecules able to interact themselves by non-covalent forces, as hydrogen ... -
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) ... -
Actividad Óptica Raman de Moléculas y Polímeros Aromáticos Contorsionadas.
(UMA Editorial, 2025)Teniendo en cuenta que la espectroscopía Raman es muy sensible cuando se aplica sobre sistemas π-conjugados; en esta tesis hemos demostrado que se puede utilizar su versión quiral (ROA) para el estudio de moléculas y ... -
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, ... -
Analysis of morphologic effects of polymeric semiconducting materials by Raman spectroscopy.
Ponce-Ortiz, Rocío; Gámez-Valenzuela, Sergio; Ruiz-Delgado, María del Carmen; Comí, Marc; Al-Hashimi, Mohammed (2023)
The organic electronics research field has greatly advanced in the last decades, already rendering materials able to compete with their inorganic counterparts. However, the final blossoming of this field is expected to ... -
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 ... -
Analyzing thin film morphology by Resonance Raman spectroscopy
Ponce-Ortiz, Rocío; Harbuzaru, Alexandra; Gámez Valenzuela, Sergio; Ruiz-Delgado, María del Carmen; Wang, Yingfeng; Guo, Xugang[et al.] (2019-07-16)
Polymeric organic thin film transistors (OFETs) and all-polymer bulk heterojunction solar cells (all-PCS), which are composed of a polymer donor and a polymer acceptor, have attracted considerable attention in the last ... -
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 ... -
Bases espectroscópicas de la relación estructura-carácter birradical-propiedad en sistemas proaromáticos pi-conjugados derivados de p-QDM
En esta comunicación se estudia, mediante diversos tipos de espectroscopias y haciendo hincapié en la espectroscopia Raman, el efecto que modificaciones estructurales como el aumento de la longitud de la cadena o la ... -
Benzotrithiophenes vs. Benzo/Naptha-dithiophenes: The Effect of Star-Shaped versus Linear Conjugation on Their Electronic Structures
Arrechea-Marcos, Iratxe; Ponce-Ortiz, Rocío; Riaño, Alberto; Mayorga-Burrezo, Paula; Loser, S.; Mancheño, María José; Facchetti, Antonio; Marks, T.J.; Casado-Cordón, Juan; López-Navarrete, Juan Teodomiro; Segura, José L.[et al.] (2015-07-30)
Star-shaped complexes of π-conjugated chromophores are currently of great interest for use in optoelectronic devices.1 Recently, different planar central cores involving three thiophene rings fused to a benzenic ring (BTTs) ... -
Birradicales kekulé: espectroscopia Raman en la transición singlete-triplete
(Universidad de Málaga, Servicio de Publicaciones y Divulgación Científica, 2014)En esta Tesis Doctoral se lleva a cabo la caracterización del estado fundamental y primer estado excitado triplete de una serie de hidrocarburos policíclicos aromáticos (PAHs) con carácter pro-aromático o quinoide basados ... -
Cálculos DFT en materiales orgánicos conjugados: importancia en el análisis de los datos experimentales
González-Cano, Rafael C.; López-Navarrete, Juan Teodomiro; Ruiz-Delgado, María del Carmen (2017-12-22)
Actualmente, y cada vez con mayor intensidad, los materiales orgánicos policonjugados se están erigiendo como la alternativa ecológica real al uso de silicio en materiales para dispositivos electrónicos. Este hecho se debe ...