Listar QF - Artículos por título
Mostrando ítems 10-21 de 21
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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-Cordon, 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 ... -
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-Cordon, 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 ... -
Photochemistry of 1-phenyl-1-diazopropane and its diazirine isomer: A CASSCF and MS-CASPT2 study
Soto-Martin, 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-Cordon, 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-Cordon, 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-Cordon, Juan; Ramirez-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; 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 ... -
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-Fernandez-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-Cordon, Juan; Ramirez-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, Rocio; 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 ... -
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 ... -
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 ...