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      • A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch 

        Medina Rivero, Samara; Urieta-Mora, Javier; Molina-Ontoria, Agustín; Martín-Fuentes, Cristina; Urgel, José I.; [et al.] (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, Manuel; Soto, 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 ...
      • 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; [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 ...
      • 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 

        Uzelac, Eric J. (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′ ...
      • Oligoene and cyanine features of tetracyano quinoidal oligothiophenes 

        Moles Quintero, Sergio; Zafra-Paredes, Jose Luis; Yamamoto, Keitaro; Aso, Yoshio; Ie, Yutaka; [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 ...
      • 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; [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; [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; [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 ...
      • 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; [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; [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 ...
      • 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.; [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 ...
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
         

         

        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA