Listar QF - Artículos por fecha de publicación
Mostrando ítems 1-20 de 24
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Oligoene and cyanine features of tetracyano quinoidal oligothiophenes
Moles Quintero, Sergio; Zafra-Paredes, Jose Luis; Yamamoto, Keitaro; Aso, Yoshio; Ie, Yutaka; Casado-Cordón, Juan
[et al.] (Royal Society of Chemistry, 2021-05-19)
This paper interprets a palette of spectroscopic data on tetracyano thienoquinoidal molecules of different sizes oriented towards the elucidation of their electronic behavior and other aspects of interest in materials ... -
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 ... -
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; José L., Segura[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 ... -
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 ... -
Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
Algarra-González, Manuel; Soto-Martín, Juan (ACS Publications, 2021-10-22)
The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an ... -
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 ... -
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 ... -
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 ... -
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 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 ... -
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. ... -
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 ... -
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′ ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ...