Listar QF - Artículos por título
Mostrando ítems 24-41 de 41
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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 ... -
Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids
Moles Quintero, Sergio; Haley, Michael M.; Kertesz, Miklos; Casado-Cordón, Juan (Wiley, 2022-08-20)
The conceptual connections between [4n] Hückel antiaromaticity, disjoint orbitals, correlation energy, pro-aromaticity and diradical character for a variety of extended π-conjugated systems, including some salient recent ... -
Raman Activities of Cyano-Ester Quinoidal Oligothiophenes Reveal Their Diradical Character and the Proximity of the Low-Lying Double Exciton State
Dai, Yasi; Bonometti, Laura; Zafra-Paredes, Jose Luis; Takimiya, Kazuo; Casado-Cordón, Juan; Negri, Fabrizia[et al.] (IOAP-MPDI, 2022-04-15)
Quinoidal oligothiophenes have received considerable attention as interesting platforms with remarkable amphoteric redox behavior associated with their diradical character increasing with the conjugation lengths. In this ... -
Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures
Palomo, Luis; Gordillo Gámez, Fernando; Bedi, Anjan; Gidron, Ori; Casado-Cordón, Juan; Ramírez-Aguilar, Francisco Javier[et al.] (Royal Society of Chemistry, 2021-05-31)
In this article the Raman and Raman Optical Activity (ROA) spectra of a series of enantiomeric twisted anthracenes are presented. The evolution of their vibrational spectra is understood in the context of the variation ... -
Raman Fingerprints of π-Electron Delocalization in Polythiophene-Based Insulated Molecular Wires
Mosca, Sara; Milani, Alberto; Castiglioni, Chiara; Hernández-Jolín, Víctor; Meseguer, Cristóbal; López-Navarrete, Juan Teodomiro; Zhao, Chunhui; Sugiyasu, Kazunori; Ruiz-Delgado, María del Carmen[et al.] (ACS, 2022-04-22)
Insulated polythiophenes with a polyrotaxane-like 3D architecture have shown excellent intrawire hole mobility, allowing their use in interesting optoelectronic applications. This is due to the isolation of the π-conjugated ... -
Remembering the old propensity rules of the electromagnetic enhancement mechanism of SERS: reorientation of pyridine on silver electrode induced by the applied potential
Valdivia Mantas, Samuel; García-González, Francisco; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto, Juan; Otero, Juan Carlos[et al.] (ACS, 2024)
Electrochemical SERS of pyridine adsorbed on a silver electrode has been analyzed by comparing the spectra to the calculated normal Raman and resonance Raman intensities of model systems of pyridine bonded to linear silver ... -
Sensing Bisphenol A by Means of Surface-Enhanced Raman Spectroscopy and DFT Calculations to Elucidate the Enhancement Mechanism That Dominates the Spectrum
Lemos de Souza, Michele; Valdivia Mantas, Samuel; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (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 ... -
Simultaneous Detection of Circularly Polarized Luminescence and Raman Optical Activity in an Organic Molecular Lemniscate
Palomo, Luis; Favereau, Ludovic; Senthilkumar, Kabali; Stępień, Marcin; Casado-Cordón, Juan; Ramírez-Aguilar, Francisco Javier[et al.] (Wiley, 2022-07-03)
Circularly polarized luminescence (CPL) and Raman optical activity (ROA) were observed in a single spectroscopic experiment for a purely organic molecule, an event that had so far been limited to lanthanide-based complexes. ... -
Synthesis and electronic properties of nitrogen-doped π-extended polycyclic aromatic dicarboximides with multiple redox processes
Alonso-Navarro, Matías J.; Harbuzaru, Alexandra; Martínez-Fernández, Marcos; Pérez Camero, Paula; López-Navarrete, Juan Teodomiro; Ramos, M. Mar; Ponce-Ortiz, Rocío; Segura, José L.[et al.] (Royal Society of chemistry, 2021-06-02)
In this work, a series of nitrogen-doped polycyclic aromatic mono and dicarboximides was designed, and their synthesis is reported by an innovative synthetic procedure that avoids metal-based cross-coupling reactions. A ... -
The effect of hydrogen bond interactions on the electronic nature of DPP-based organic semiconductors: implications on charge transport
González Núñez, Raúl; Martínez, Gabriel; Ávila-Rovelo, Nelson Ricardo; Hong, Kyeog-Im; Ruiz-Carretero, Amparo; Ponce-Ortiz, Rocío[et al.] (Royal Society of Chemistry, 2024-12)
In this work, we show that hydrogen bond interactions, in addition to directing supramolecular order, can have an intriguing effect on the molecular and electronic properties of DPP derivatives, facilitating redox processes ... -
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 ... -
Triplet formation inhibits amplified spontaneous emission in perylene-based polycyclic aromatic hydrocarbons
Moles Quintero, Sergio; Mira-Martínez, Jose C.; Zou, Ya; Díaz-Fernández, Marcos; Boj, Pedro G.; Wu, Jishan; Díaz-García, María A.; Marín-Beloqui, José Manuel; Casado-Cordón, Juan[et al.] (2024-02-26)
Polycyclic aromatic hydrocarbons (PAHs) have demonstrated potential as active laser materials, showing good amplified stimulated emission (ASE) properties. However, the molecular origin of their ASE properties is still ... -
Tunable electroactive oligothiophene-naphthalimide semiconductors via end-capped engineering: cumulative effects beyond the linker
Alonso-Navarro, Matías J.; Harbuzaru, Alexandra; González Núñez, Raúl; Ramos, M. Mar; Segura, José L.; Ponce-Ortiz, Rocío[et al.] (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 ... -
Tuning the charge stabilization and transport in naphthalimide-based semiconductors via a fused-ring and core-engineering strategy
González-Núñez, Raúl; Alonso-Navarro, Matías J.; Suarez-Blas, Fátima; Gala, Elena; Ramos, M. Mar; Segura, José L.; Ponce-Ortiz, Rocío[et al.] (2024-03-24)
The synthesis and characterization of a family of rationally designed compounds based on naphtha- limide units attached, through conjugated nitrogenated linkers (i.e. pyrazine and imidazoline units), to fused thiophene-based ... -
Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position
Badía-Domínguez, María Irene; Canola, Sofía; Hernández-Jolín, Víctor; López-Navarrete, Juan Teodomiro; Sancho-García, Juan C.; Negri, Fabrizia; Ruiz-Delgado, María del Carmen[et al.] (American Chemical Society, 2022-06-23)
In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via para or meta positions are computationally investigated with the aim of exploring the efficiency ... -
V shaped Tröger oligothiophenes boost triplet formation by ct mediation and symmetry breaking
Medina Rivero, Samara; Alonso-Navarro, Matías J.; Tonnelé, Claire; Marín-Beloqui, José Manuel; Suarez-Blas, Fátima; Clarke, Tracey M.; Kang, Seongsoo; Oh, Juwon; Ramos, M. Mar; Kim, Dong-Ho; Casanova, David; Segura, José L.; Casado-Cordón, Juan[et al.] (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 ... -
Voltage selection of physisorbed or chemisorbed 4-cyanobenzoate on a nanostructured silver electrode and the dual electronic structure of charged metal-molecule hybrids.
Valdivia Mantas, Samuel; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (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 ... -
Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode.
Valdivia Mantas, Samuel; Aranda, Daniel; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (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 ...