Análisis del impacto de los fondos europeos 2007-2013 en Andalucía a través de un modelo de equilibrio general aplicado

Tras dos décadas en las que Andalucía ha sido objeto de la financiación europea, este trabajo propone un análisis del impacto económico de los Fondos Europeos recibidos por la Comunidad Autónoma de Andalucía en el septenio 2007-2013, para tratar de evaluar la incidencia de las ayudas sobre esta economía. Para ello se presenta un Modelo de Equilibrio General Aplicado (MEGA) estático, que evaluará, en diferentes escenarios de simulación, los efectos sobre los principales indicadores económicos. Los resultados pondrán de manifiesto la contribución significativa de los Fondos Europeos para el crecimiento de la región en el periodo analizado

Raman Spectroscopy and DFT calculations for the Electronic Structure Characterization of Conjugated Polymers

Flash presentationIn the last three decades, there has been a broad academic and industrial interest in conjugated polymers as semiconducting materials for organic electronics. Their applications in polymer light-emitting diodes (PLEDs), polymer solar cells (PSCs), and organic field-effect transistors (OFETs) offer opportunities for the resolution of energy issues as well as the development of display and information technologies1. Conjugated polymers provide several advantages including low cost, light weight, good flexibility, as well as solubility which make them readily processed and easily printed, removing the conventional photolithography for patterning2. A large library of polymer semiconductors have been synthesized and investigated with different building blocks, such as acenes or thiophene and derivatives, which have been employed to design new materials according to individual demands for specific applications. To design ideal conjugated polymers for specific applications, some general principles should be taken into account, including (i) side chains (ii) molecular weights, (iii) band gap and HOMO and LUMO energy levels, and (iv) suited morphology.3-6 The aim of this study is to elucidate the impact that substitution exerts on the molecular and electronic structure of π-conjugated polymers with outstanding performances in organic electronic devices. Different configurations of the π-conjugated backbones are analyzed: (i) donor-acceptor configuration, (ii) 1D lineal or 2D branched conjugated backbones, and (iii) encapsulated polymers (see Figure 1). Our combined vibrational spectroscopy and DFT study shows that small changes in the substitution pattern and in the molecular configuration have a strong impact on the electronic characteristics of these polymers. We hope this study can advance useful structure-property relationships of conjugated polymers and guide the design of new materials for organic electronic applications.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Conjugated Polymers for Organic Electronics: Structural and Electronic Characteristics

The use of organic materials to design electronic devices has actually presented a broad interest for because they constitute an ecological and suitable resource for our current "electronic world". These materials provide several advantages (low cost, light weight, good flexibility and solubility to be easily printed) that cannot be afforded with silicium. They can also potentially interact with biological systems, something impossible with inorganic devices. Between these materials we can include small molecules, polymers, fullerenes, nanotubes, graphene, other carbon-based molecular structures and hybrid materials. Actually these materials are being used to build electronic structures into electronic devices, like organic light-emitting diodes (OLEDs), organic solar cells (OSCs), and organic field-effect transistors (OFETs), constituting and already commercial reality. Some of them are used on a widespread basis1, and are the focus of some recent researches in molecules2,3 and polymers4-6 suitable for these purposes. In this study we analyze the electronic and molecular characteristics of some different π-conjugated structures in order to evaluate their potential as semiconducting materials for organic electronics. For this purpose we focus on the study of conjugated polymers with different backbones configurations: (i) donor-acceptor configuration, (ii) 1D lineal or 2D branched conjugated backbones, and (iii) encapsulated polymers. To achieve this goal, we use a combined experimental and theoretical approach that includes electronic spectroscopies (i.e., absorption, emission and microsecond transient absorption), vibrational Raman spectroscopy and DFT calculations. These structural modifications are found to provoke a strong impact on the HOMO and LUMO levels and the molecular morphology, and, consequently, on their suitability as semiconductors in organic electronic applications.References 1. S. R. Forrest, M. E. Thompson. Chem. Rev., 2007, 107, 923 2. R. C. González-Cano, G. Saini, J. Jacob, J. T. López Navarrete, J. Casado and M. C. Ruiz Delgado. Chem. Eur. J. 2013, 19, 17165 3. J. L. Zafra, R. C. González-Cano, M. C. Ruiz Delgado, Z. Sun, Y. Li, J. T. López Navarrete, J. Wu and J. Casado. J. Chem. Phys. , 2014, 140, 054706 4. M. Goll, A. Ruff, E. Muks, F. Goerigk, B. Omiecienski, I. Ruff, R. C. González-Cano, J. T. López Navarrete, M. C. Ruiz Delgado, S. Ludwigs. Beilstein J. Org. Chem., 2015, 11, 335. 5. D. Herrero-Carvajal, A. de la Peña, R. C. González-Cano, C. Seoane, J. T. López Navarrete, J. L. Segura, J. Casado, M. C. Ruiz Delgado, J. Phys. Chem. C, 2014, 118, 9899. 6. M. Scheuble, Y. M. Gross, D. Trefz, M. Brinkmann, J. T. López Navarrete, M. C. Ruiz Delgado, and S. Ludwigs, Macromolecules, 2015, 48, 7049.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Cyclic Triindoles and Tetraindoles: Substituent and Symmetry Effects on their Structural and Electronic Characteristics

During the last decade heptacyclic 10,15-dihydro-5H-diindolo[3,2-a:3',2'-c]carbazole (triindole) has been extensively studied as a new π-conjugated platform in the construction of self-assembling materials for optoelectronics. Specially remarkably is the record hole mobility values determined on triindole liquid crystals.1 In order to facilitate the design of new materials on a molecular basis and establish clear guidelines to fine tuning electronic parameters, we have recently synthesized new triindole and tetraindole-based systems.2-3 Our joint experimental and theoretical investigation shows that N-substitution, symmetry lowering of the platform, and insertion of π-spacers in extended dimers strongly impact on the fundamental electronic properties of triindoles.2 In addition, saddle-shaped tetraindoles are found to be an interesting 3D rigid scaffold to obtain electroactive molecules with increased dimensionality.3 We hope that this study can not only advance useful structure-property relationships of conjugated indole-based systems but also guide the design of new materials with potential applications in organic electronics.References 1. E.M. García-Frutos, U.K. Pandey, R. Termine, A. Omenat, J. Barberá, J.L. Serrano, A. Golemme, B. Gómez-Lor, Angew. Chem. Int. Ed. 2011, 50, 7399 2. a) C. Ruiz, J.T. López Navarrete, M.C.Ruiz Delgado, B. Gómez-Lor, Org. Lett. 2015, 17, 2258−2261. b) C. Ruiz, E.M. García-Frutos, D.A. da Silva Filho, J.T. López Navarrete, M.C. Ruiz Delgado, and B. Gómez-Lor, J. Phys. Chem. C 2014, 118, 5470−5477 3. C. Ruiz, A. Monge, E. Gutiérrez-Puebla, I. Alkorta, J. Elguero, J. T. López Navarrete, M.C. Ruiz Delgado and B. Gómez-Lor, submittedUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Novel U-Shaped D-A-D π-conjugated Systems with Mechanochromic Properties: An Experimental and Theoretical Vibrational Spectroscopic Investigation

Π-conjugated compounds have been widely studied in the last few decades due to their huge field of application in organic electronics. Specifically, stimuli-responsive Π-conjugated materials which are sensitive to external stimulus (i.e., temperature, pressure, etc) have several uses like sensors, probes and security inks, for example.1 In this work, we study two U-shape Donor-Acceptor-Donor (D-A-D) systems that are found to exhibit interesting thermal- and pressure-dependent properties. 2 They consist on two different conformers of phenothiazine-dibenzo[a,j]phenazine-phenothiazine which differs from the position of the phenothiazine respect to the dibenzophenzaine central core. Compound 1R is the equatorial-equatorial conformer and 1Y is the axial-axial conformer (Figure 1). The dibenzophenzaine group acts as an electron-acceptor whereas the phenothiazine unit acts as an electron-donor. It has been reported that this U-shape D-A-D compound shows a multi-active color changing in 3 steps and their luminescence changes with temperature, pressure and acid exposition.2 In this work, we aim to elucidate how the external stimuli (i.e. temperature, pressure, acid ambient) affects the molecular structure at both intra- and intermolecular level. To this end, we use UV-Vis absorption, Raman (Figure 1) and Infrared spectroscopy experiments in combination with DFT calculations.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Loyola Economic Research: estudios y análisis económico (septiembre 2019)

El equipo de Estudios y Análisis Económico de la Universidad Loyola ha empleado un modelo económico multisectorial elaborado a partir de datos de la economía sevillana para el año 2018. Este modelo se ha realizado a partir de la base de datos estadística denominada Matriz de Contabilidad Social (MCS), y se ha aplicado al análisis del impacto económico del conjunto de Torre Sevilla, estimado en 1.222 millones de euros en el año previo al estudio

Understanding the structure-property correlations of n-type organic semiconductors in OFETs

In the organic electronic research field, the development of high-performance unipolar n-type semiconductors is still challenging. Here we present an in-depth study of a series of ladder-type semiconductors, which due to their all-acceptor backbones, exhibit unipolar n-type transport in OTFTs. It is well know that the performance of organic semiconductors is governed not only by their molecular structures but also by their intermolecular assembly in the solid state. Thus, highly planar backbones are beneficial for a good molecular packing and film ordering leading to good charge transport characteristics. In this contribution, we study a series of BTI small molecules and polymers, both from a molecular and from a supramolecular point of view, in order to establish useful structure-property relationships that may guide the rational synthesis of new and improved materials. To carry out this study, we make use of different spectroscopic techniques, supported by quantum theoretical calculations at the DFT level.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Understanding polymer orientation at the interface by SERS

In the organic electronic research field, it is well known that the largest contribution to charge transport occurs within the first few nanometers of the semiconductor near the dielectric interface. Surface Enhanced Raman spectroscopy (SERS) appears as an easy and straightforward technique to analyze this buried interface and to provide useful information on molecular orientation at the device active layer. Here we present the study of the molecular orientation of the widely studied P(NDI2OD-T2) polymer at the semiconductor/dielectric and semiconductor/metal interfaces using SERS and DFT calculations. Our first SERS results show a relative intensification of selected normal modes, which indicates that the orientation of the polymer changes from a face-on (before annealing treatment) to and edge-on disposition after melt annealing, being this in good agreement with the previous results gathered from other techniques (Figure 1).Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Caracterización Electrónica y Molecular de Materiales Orgánicos Conjugados: Estudio Experimental y Teórico

Actualmente, existe una alternativa ecológica plausible al uso de silicio en materiales para dispositivos electrónicos: los materiales orgánicos policonjugados. Éstos presentan una serie de ventajas frente a los materiales inorgánicos: bajo coste de producción, ligereza, flexibilidad, disponibilidad para ser impresos y posibilidad de interaccionar con material biológico. Dichos materiales pueden ser desde moléculas discretas a polímeros, pasando por estructuras más complejas (fullereno, nanotubos, grafeno…). Se utilizan en dispositivos electrónicos como diodos emisores de luz orgánicos (OLEDs), células solares orgánicas (OSCs) y transistores orgánicos de efecto campo (OFETs), formando parte de la actualidad tecnológica comercial. Se presentan en diferentes soportes [1], y han sido objeto de estudio distintas estructuras moleculares [2,3] y poliméricas [4-6]. En el presente trabajo se analizan las estructuras electrónicas y moleculares de diferentes materiales π-conjugados y las modificaciones que en éstos se pueden ejercer, pudiendo así estudiar su capacidad como potencial material semiconductor en este tipo de aplicaciones. Para ello, se han llevado a cabo de forma paralela una serie de experimentos, incluyendo la espectroscopía Raman, en comparación con cálculos químico-cuánticos en DFT, obteniendo de este modo una visión completa del comportamiento electrónico observado en diferentes modelos moleculares y poliméricos. Referencias [1] S. R. Forrest, M. E. Thompson. Chem Rev. 2007, 107, 923. [2] R. C. González-Cano, G. Saini, J. Jacob, J. T. López Navarrete, J. Casado and M. C. Ruiz Delgado. Chem. Eur. J. 2013, 19, 17165. [3] J. L. Zafra, R. C. González-Cano, M. C. Ruiz Delgado, Z. Sun, Y. Li, J. T. López Navarrete, J. Wu and J. Casado, J. Chem. Phys., 2014, 140, 054706. [4] M. Goll, A. Ruff, E. Muks, F. Goerigk, B. Omiecienski, I. Ruff, R. C. González-Cano, J. T. López Navarrete, M. C. Ruiz Delgado, S. Ludwigs, Beilstein J. Org. Chem. 2015, 11, 335. [5] D. Herrero-Carvajal, A. de la Peña, R. C. González-Cano, C. Seoane, J. T. López Navarrete, J. L. Segura, J. Casado, M. C. Ruiz Delgado, J. Phys. Chem. C, 2014, 118, 9899. [6] M. Scheuble, Y. M. Gross, D. Trefz, M. Brinkmann, J. T. López Navarrete, M. C. Ruiz Delgado, and S. Ludwigs, Macromolecules, 2015, 48, 7049.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech