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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.; Zubiria-Ulacia, Maria; Lloveras, Vega; Casanova, David; Martínez, 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 ...
      • Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character. 

        Dai, Yasi; Zerbini, Andrea; Casado-Cordón, JuanAutoridad Universidad de Málaga; 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, ...
      • Analyzing the Electrochemical Interaction of the Angiogenesis Inhibitor Batimastat by Surface-Enhanced Raman Spectroscopy 

        Pięta, Ewa; Paluszkiewicz, Czesława; M. Kwiatek, Wojciech; López-Ramírez, María RosaAutoridad Universidad de Málaga (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 ...
      • CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm 

        Soto-Martín, JuanAutoridad Universidad de Málaga; 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 ...
      • 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, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga; López-Tocón, IsabelAutoridad Universidad de Málaga (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 ...
      • 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, JuanAutoridad Universidad de Málaga; 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 ...
      • Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory 

        Algarra-González, Manuel; Soto-Martín, JuanAutoridad Universidad de Málaga (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; Harbuzaru, Alexandra; Ponce-Ortiz, RocíoAutoridad Universidad de Málaga; Marín-Beloqui, Jose; Suzuki, Shuichi; Kitamura, Chitoshi; Gómez-García, Carlos J.; Dai, Yasi; Negri, Fabrizia; Masayoshi, Nakano; Kato, Shin-ichiro; Casado-Cordón, JuanAutoridad Universidad de Málaga[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′ ...
      • Nanoporous Alumina Support Covered by Imidazole Moiety–Based Ionic Liquids: Optical Characterization and Application 

        Algarra-González, Manuel; López-Escalante, María CruzAutoridad Universidad de Málaga; Martínez de Yuso García, María del Valle; Soto-Martín, JuanAutoridad Universidad de Málaga (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 ...
      • Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides 

        Soto-Martín, JuanAutoridad Universidad de Málaga; 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 ...
      • Oligoene and cyanine features of tetracyano quinoidal oligothiophenes 

        Moles Quintero, Sergio; Zafra-Paredes, Jose Luis; Yamamoto, Keitaro; Aso, Yoshio; Ie, Yutaka; Casado-Cordón, JuanAutoridad Universidad de Málaga[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-Cordón, JuanAutoridad Universidad de Málaga; 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-Martín, JuanAutoridad Universidad de Málaga (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, JuanAutoridad Universidad de Málaga (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, JuanAutoridad Universidad de Málaga; 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, JuanAutoridad Universidad de Málaga; Ramírez-Aguilar, Francisco JavierAutoridad Universidad de Málaga[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, VíctorAutoridad Universidad de Málaga; Meseguer, Cristóbal; López-Navarrete, Juan TeodomiroAutoridad Universidad de Málaga; Zhao, Chunhui; Sugiyasu, Kazunori; Ruíz-Delgado, María del CarmenAutoridad Universidad de Málaga[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-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga; López-Tocón, IsabelAutoridad Universidad de Málaga (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, JuanAutoridad Universidad de Málaga; Ramírez-Aguilar, Francisco JavierAutoridad Universidad de Málaga[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. ...
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
         

         

        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA