QF - Artículos
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Tunable electroactive oligothiophene-naphthalimide semiconductors via end-capped engineering: cumulative effects beyond the linker
Alonso-Navarro, Matías J.; Harbuzaru, Alexandra; González Nuñez, 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 ... -
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, ... -
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 ... -
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
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 ... -
Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides
Soto-Martín, Juan; Algarra-González, Manuel; Peláez, Daniel (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
Cárdenas Valdivia, Abel; Dai, Yasi; Rambaldi, Filippo; Barker, Joshua, E.; Dressler, Justin J.; Zhou, Zheng; Zhu, Yikun; Wei, Zheng; Petrukhina, Marina A.; Haley, Michael M.; Casado-Cordón, Juan; Negri, Fabrizia[et al.] (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
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 ... -
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 ... -
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 ... -
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 ... -
Nanoporous Alumina Support Covered by Imidazole Moiety–Based Ionic Liquids: Optical Characterization and Application
Algarra-González, Manuel; López-Escalante, María Cruz; Martínez de Yuso García, María del Valle; Soto-Martín, Juan (IOAP-MDPI, 2022-11-23)
This work analyzes chemical surface and optical characteristics of a commercial nanoporous alumina structure (NPAS) as a result of surface coverage by different imidazolium-based ionic liquids (1-butyl-3-metylimidazolium ... -
Molecular Tuning in Diaryl-Capped Pyrrolo [2,3-d:5,4-d′] bisthiazoles: Effects of Terminal Aryl Unit and Comparison to Dithieno[3,2-b:2′,3′-d]pyrrole Analogues
(IOAP-MPDI, 2022-10-03)A series of six conjugated oligomers consisting of a central pyrrolo[2,3-d:5,4-d′]bisthiazole (PBTz) end-capped with either thienyl, furyl, or phenyl groups have been prepared from N-alkyl-and N-aryl-pyrrolo[2,3-d:5,4-d′ ... -
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 ... -
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; Ruíz-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 ... -
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. ... -
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; Ruíz-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 ... -
Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles
Mori, Sakura; Moles Quintero, Sergio; Tabaka, Naoki; Kishi, Ryohei; González-Núñez, Raúl; Harbuzaru, Alexandra; Ponce-Ortiz, Rocío; Marín-Beloqui, Jose; Suzuki, Shuichi; Kitamura, Chitoshi; Gómez-García, Carlos J.; Dai, Yasi; Negri, Fabrizia; Masayoshi, Nakano; Kato, Shin-ichiro; Casado-Cordón, Juan[et al.] (Wiley, 2022-06-13)
Four difluorenoheteroleshavinga centralquinoidalcore with the heteroringvaryingas furan,thiophene,its dioxidederivativeand pyrrolehave shownto be mediumcharacterdiradicals.Solid-statestructures,optical,photophysical,magnetic,and ... -
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 ... -
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 ...