Listar Química Física - (QF) por título
Mostrando ítems 1-20 de 249
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2D-Delocalized vs Confined Diradicals
(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.
(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.
(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.
(2024)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
(2017-03-10)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.
(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) ... -
Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character.
(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.
(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
(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
(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 ... -
Bases espectroscópicas de la relación estructura-carácter birradical-propiedad en sistemas proaromáticos pi-conjugados derivados de p-QDM
(2014-10-06)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
(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
(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 ... -
Camouflaged Holes Assist Negative Charge Motion in Radical-Anion Molecular Wires
(2016-10-06)Charge transfer in molecular wires over varying distances is a subject of great interest in the field of molecular electronics. By increasing the distance between the electroactive centers, transport mechanisms generally ... -
Caracterización de sistemas basados en carbazol con transformación reversible entre birradical aislado y σ-agregados
(2017-07-03)El desarrollo de la química de moléculas orgánicas π-conjugadas que tienen una capa de valencia que no está completamente llena, también conocidas como sistemas de capa abierta, ha atraído mucho interés en estos últimos ... -
Caracterización Electrónica y Molecular de Materiales Orgánicos Conjugados: Estudio Experimental y Teórico
(2017-07-10)Actualmente, existe una alternativa ecológica plausible al uso de silicio en materiales para dispositivos electrónicos: los materiales orgánicos policonjugados. Éstos presentan una serie de ventajas frente a los materiales ... -
Carbazole and indolcarbazole-based systems: impact of the structural changes on the system properties
(2022)π-Conjugated diradical compounds, featuring unique unsaturated valences and radical centres in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications ... -
Carbazole-based biradicaloids as potential building blocks for dynamic covalent chemistry
(2018-12-18)Pi-conjugated biradical compounds become essential building blocks in DCC (dynamic covalent chemistry).1 This field is based on the creation of structural scaffolds based on chemical components which interact through strong ...