QF - Artículos
Envíos recientes
-
V shaped Tröger oligothiophenes boost triplet formation by ct mediation and symmetry breaking
(ACS, 2023-12-20)A new family of molecules obtained by coupling Tröger's base unit with dicyanovinylene-terminated oligothiophenes of different lengths has been synthesized and characterized by steady-state stationary and transient ... -
Donor-acceptor truxene-based porous polymers: synthesis, optoelectronic characterization and defense-related applications
(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 ... -
Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode.
(2023-11-17)The effect of applied electric potentials and excitation wavelengths (785, 532, 473 nm) on the Surface-Enhanced Raman scattering (SERS) of 2,2′-bipyridine (2,2′-bpy) adsorbed on a silver electrode has been analyzed on the ... -
Identificationof the PhotoreactiveSpeciesof ProtonatedN‑Nitrosopiperidinein Acid Medium:A CASPT2and DFT Study
(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 ... -
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 ... -
Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.
(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 ... -
Dual Synergistic Modulation of Photo-Induced Electron Transfer Processes Between Molecules and Gold Nanopillars for Ultrasensitive Plasmon-Enhanced Raman Scattering.
(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, ... -
Voltage selection of physisorbed or chemisorbed 4-cyanobenzoate on a nanostructured silver electrode and the dual electronic structure of charged metal-molecule hybrids.
(Elsevier, 2021-11-30)Applied electric potentials tune SERS wavenumbers due to vibrational Stark effect, but some modes of 4CNB- show two differentiated regions, being redshifted at more negative potentials than the potential of zero charge of ... -
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 ... -
Tunable electroactive oligothiophene-naphthalimide semiconductors via end-capped engineering: cumulative effects beyond the linker
(RSC, 2023-08)Aiming to obtain novel functional semiconducting materials for their use in organic electronics, the combination of strong donor moieties with electron-withdrawing units is one of the most useful strategies to obtain ... -
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, ... -
CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm
(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 ... -
The fluorination effect: the importance of backbone planarity in achieving high performance ambipolar field effect transistors
(RSC, 2022-01-12)We report here the synthesis and physico-chemical characterization of a series of donor–acceptor (D–A) copolymers consisting of 4,7-di(2-thienyl)-2,1,3-benzothiadiazole and isoindigo building blocks, which have been ... -
Cross-conjugated isothianaphthene quinoids: a versatile strategy for controlling electronic structures
(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 ... -
Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides
(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 ... -
Orbital Nature of Carboionic Monoradicals Made from Diradicals
(Wiley, 2023)The electronic, optical, and solid state properties of a series of monoradicals, anions and cations obtained from starting neutral diradicals have been studied. Diradicals based on s-indacene and indenoacenes, with ... -
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
(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 ... -
Photochemistry of 1-phenyl-1-diazopropane and its diazirine isomer: A CASSCF and MS-CASPT2 study
(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 ... -
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 ... -
Sensing Bisphenol A by Means of Surface-Enhanced Raman Spectroscopy and DFT Calculations to Elucidate the Enhancement Mechanism That Dominates the Spectrum
(IOAP-MDPI, 2023-01-20)Surface-Enhanced Raman Spectroscopy (SERS) was employed as a spectroscopic tool to detect Bisphenol A (BPA), a building block in polycarbonate and epoxy resins or an additive in other polymer plastics like PVC, which has ...