Evaluating the Role of Intermolecular Interactions in pi-conjugated Materials: What can we learn from DFT calculations and Raman Spectroscopy

For practical applications in sensors, dynamic covalent chemistry and molecular (photochromic) switches, soft conjugated materials can be envisaged as promising functional materials.1 To advance in this research field, deciphering the mechanisms involved on how sensitive the structural and electronic properties are to specific molecular ordering is essential. In stimuli responsive materials, such as piezochromic materials, the molecular orientation and intermolecular interactions can change upon mechanical grinding. In this context, Raman spectroscopy can help to clarify how organic molecular solids respond to high pressure, for instance, by reducing intermolecular interactions and/or changing molecular conformations. On the other hand, DFT calculations can help us to rationalize the nature and stability of the formation of aggregates and complexes, allowing the evaluation of the effects of the surrounding media on different molecular properties.3 Thus, we propose here a combined Raman spectroscopy and DFT study of molecular crystals and/or aggregates upon soft external stimuli that can be envisaged as a very sensitive approach to understand the structural effects causing any chromic changes. To this end, we focus on different families of conjugated materials with potential application in organic electronics, ranging from cyclophane aggregates to tetrathiazolylthiophenes crystals (Figure 1).Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Impact of the Intermolecular Interactions on the Electronic and Charge-Transport Properties of Organic Materials: A Joint Experimental and Theoretical Approach

The use of organic materials to design electronic devices has actually presented a broad interest 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 silicon.[1] They can also potentially interact with biological systems, something impossible with inorganic devices. The performance of the organic-based electronic devices critically depends not only to the intrinsic properties of the conjugated cores but also to the supramolecular arrangement.[2] In this contribution, we present some of our more recent investigations on this field dealing with the better understanding of the complex structure-properties relationships of organic nanomaterials.[3] For this purpose, we use a joint experimental and theoretical approach that includes spectroscopic measurements and molecular modeling.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tec

Multiresponsive chromic soft materials: formation of macrocycles from carbazole-based biradicaloids

-conjugated biradical compounds become essential building blocks in DCC (dynamic covalent chemistry).1 This field is based on the creation of structural scaffolds based on chemical components which interact through strong but reversible bonds. Importantly, dynamic covalent bonds will be at the center of attention because of their unique feature to become reversible under mild conditions.2 Recently, we have demonstrated the reversible interconversion between a stable quinoid precursor based on a para-substituted carbazole with terminal dicyanomethylene groups and a macrocycle cyclophane upon soft external stimuli (temperature, pressure, light), which results on strong chromic features.3 In this work, we investigate the interconversion of the monomer/cyclophane transformation in carbazole-based systems, both in solution and solid state, upon external stimuli. To this end, we use a combined experimental and theoretical study that links vibrational spectroscopy (Raman and IR) with DFT calculations.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tec

Carbazole-based biradicaloids as potential building blocks for dynamic covalent chemistry

Pi-conjugated biradical compounds become essential building blocks in DCC (dynamic covalent chemistry).1 This field is based on the creation of structural scaffolds based on chemical components which interact through strong but reversible bonds. Importantly, dynamic covalent bonds will be at the center of attention because of their unique feature to become reversible under mild conditions.2 Recently, we have demonstrated the reversible interconversion between a stable quinoid precursor based on a para-substituted carbazole with terminal dicyanomethylene groups and a macrocycle cyclophane upon soft external stimuli (temperature, pressure, light), which results on strong chromic features.3 In this work, we investigate the impact of the substitution pattern (i.e., the insertion of dicyanomethylene groups at the 2,7 (para) or 3,6 (meta) positions or the elongation of the carbazole backbone) on the formation of stimuli-responsive cyclophanes by self-assembly. To this end, we use a combined experimental and theoretical study that links vibrational spectroscopy (Raman and IR) with DFT calculations.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tec

Pensar las ciudades desde la Geografía

En este texto se pasa revista a la evolución de la investigación que la Geografía ha hecho sobre la ciudad, en tanto que espacio físico o urbs, desde principios del siglo XX hasta la actualidad. Esta revisión y puesta al día se centra en el trabajo realizado por investigadores españoles pero se apoya también en la dinámica epistemológica y metodológica de los estudios urbanos y urbanísticos a nivel internacional, fundamentalmente europeo, puesto que el trabajo de los autores españoles ha ido siguiendo y enmarcándose en los paradigmas y métodos predominantes en nuestro entorno académico y científico próximo. A causa de las obligadas limitaciones de extensión, las referencias aportadas son necesariamente incompletas y sólo pretenden aproximarse a una modesta puesta al día del estado de la cuestión, alejada de cualquier pretensión de una exhaustividad que es casi inalcanzable al referirse a un campo de estudio tan dilatado y complejo y abordado por tantas disciplinas científicas simultáneamente.In this paper is analyzed the research developments that Geography has done about cities, like urbs or physical space, since the early twentieth century to the present. Both the review and the update focus on the studies conducted by the Spanish researchers, but also relies on the epistemological and methodological dynamics of urban studies at the international level, mainly European. Because the work of Spanish authors has been following and framing itself in the predominant paradigms and methods of our next scientific and academic environment. Due to necessary restrictions in the extension of an article, the references provided are necessarily incomplete and are only intended to be a modest update of the state of the question, far from any pretense of comprehensiveness that is almost unattainable for the research referring to a field so vast and complicated and approached by many scientific disciplines simultaneously

Publicidad de las normas y técnica legislativa en la sociedad de la información

Este trabajo se inserta en el marco del proyecto de investigación BJU 2002-02356, dirigido por el profesor doctor don Antonio-Manuel Morales Moreno, y financiado por el Ministerio de Educación y Ciencia, dentro del Plan Nacional de Investigación Científica, Desarrollo e Innovación Tecnológic

La erudición en Vera : ¿imitación o plagio?

El presente artículo destaca la importancia que Fernando de Vera y Mendoza concede a los clásicos grecolatinos en el Panegírico por la poesía (1627); si bien la mayoría de estas citas se encuentran en polianteas, misceláneas y otras obras que funcionan como verdaderas fuentes primarias del Panegírico, su autor evita la objetivación de este uso en el denso aparato erudito que acompaña al texto.This article highlights the importance that Fernando de Vera y Mendoza gives the Greek and Latin authors in the Panegírico por la poesía (1627), although most of these classical quotes are in miscellanies and polianteas, and other works which are the true primary sources for Fernando de Vera who don't quote these sources in his book notes because he doesn't want anybody to know where he got this information from

Causas y procedimiento de anulación de los contratos en el Derecho Norteamericano y su reflejo en el Derecho Privado Europeo: El valor de la autotutela

The avoidance of the contract is a protection remedy of the particular interest in cases as the vices of the assent or the lack of capacity of one of the contractors. The protected person can choose between confirming or annulling/voiding the contract. In the United States, the remedy works as a method of self-governance. The North American model coincides with followed by the uniform Law, and with the one that nowadays proposes in Spain with a view to reforming the civil Code, inside the coordinating process that is developing in the bosom of the European Union. It is the reason of its interest. The contract is avoided by extra judicial way, by means of a declaration of will to have like definitively void the contract, directed to another contracting party. We can speak about self-governance. The self-governance doesn´t avoid the litigation if one of the contractors refuses to accept the avoidance or annulment of the contract, but yes it supposes that the dictated judgment - in his case - is declarative of the nullity and not constitutive. The general effect of the avoidance of the contract is the obligation (or the duty) of restitution of the submitted goods, with his fruits or with the interests, in the cases in which there was fulfilment. Consequently, the presentations that will to return will earn the corresponding interests from the time of the act of extra judicial avoidance of the contract, not from the moment in which the sentence is pronounced. A point that is being reviewed is the Anglo-Saxon doctrine of the choice of the remedies: the action must be leading by choosing between the contractual Law and the Law of damages. The Principles UNIDROIT2 and the European DCFR3 admit both remedies at the same time. Nowadays, this doctrine is discussed in the United States, in relation by certain suppositions of avoidance of the contractLa anulación del contrato es un remedio de protección del interés particular en casos como los vicios del consentimiento o la falta de capacidad de uno de los contratantes. La persona protegida puede elegir entre confirmar o anular el contrato. En los Estados Unidos, el remedio funciona como un método de autotutela. El modelo norteamericano coincide con el seguido por el Derecho uniforme, y con el que actualmente se propone en España con vistas a reformar el Código civil, dentro del proceso armonizador que se está desarrollando en el seno de la Unión Europea. De ahí su interés. El contrato se anula extrajudicialmente, mediante una declaración de voluntad de tener por definitivamente nulo el contrato, dirigida a la otra parte contratante. Podemos hablar de autotutela. La autotutela no evita el litigio si uno de los contratantes se niega a aceptar la anulación del contrato, pero sí supone que la sentencia dictada –en su caso- sea declarativa de la nulidad y no constitutiva. El efecto general de la anulación del contrato es la obligación de restitución de los bienes entregados, con sus frutos o con los intereses, en los casos en que hubo cumplimiento. Por consiguiente, las prestaciones que se hubieren de restituir devengarán los intereses correspondientes a partir del tiempo del acto de anulación extrajudicial del contrato, no a partir del momento en que se dicte la sentencia. Un punto que está siendo revisado es la doctrina anglosajona de la elección de los remedios: la acción debe conducirse optando entre el Derecho contractual y el Derecho de daños. Los Principios UNIDROIT y el Europeo DCFR admiten ambos remedios al mismo tiempo. Actualmente, esta doctrina es discutida en los Estados Unidos, en relación con determinados supuestos de anulación del contratoThis work is in the research project directed by Professor Antonio-Manuel MORALES MORENO (“The modernization of contract law ", SEJ2005-06506 funded by MEC). To realize this, the author has received assistance from the Ministry of Science and Innovation in 2008 (Program Stays of mobility of professors). The study is also supported by the project "European Unification of Private Law: Current Status and Future Prospects (II)" (UAM-CAM, 2008

Patrimonio histórico y seguridad jurídica

Este trabajo tiene su origen en una ponencia presentada por la autora en el Seminario de Derecho Registral de la Real Academia de Jurisprudencia y Legislación, con el título “La protección registral del patrimonio histórico”, el 3 de febrero del curso académico 2010-11. El Seminario, codirigido por los Académicos Antonio Pau Pedrón y Antonio-Manuel Morales Moreno, estuvo dedicado ese año a “Cuestiones actuales del Derecho registral”La Constitución española garantiza el acceso de los ciudadanos a los bienes culturales y la conservación de nuestro patrimonio histórico. La seguridad jurídica, principio constitucional, se ve afectada por la legislación protectora del patrimonio histórico. Estas garantías constitucionales son perfectamente compatibles. Se proponen una serie de medidas para equilibrarlas, basadas en el papel del Registro de la propiedad como institución eje entre el Derecho público y el Derecho privadoSpanish Constitution guarantees citizens access to cultural goods and the maintenance of the Spanish historical patrimony. Legal security is also a principle consecrated by the Spanish Constitution: It is affected by the historical patrimony protecting regulation. It should not be like that, as these constitutional guarantees and principles are absolutely compatible. A group of balance measures are suggested here, based on the paper of the Land Registry as a key institution between Public and Private La

Contract´s avoidance in United States Law.

La anulación del contrato es un remedio de protección del interés particular en casos como los vicios del consentimiento o la falta de capacidad de uno de los contratantes. La persona protegida puede elegir entre confirmar o anular el contrato. En los Estados Unidos, el remedio funciona como un método de autotutela. El modelo norteamericano coincide con el seguido por el Derecho uniforme, y con el que actualmente se propone en España con vistas a reformar el Código civil, dentro del proceso armonizador que se está desarrollando en el seno de la Unión Europea. De ahí su interés. El contrato se anula extrajudicialmente, mediante una declaración de voluntad de tener por definitivamente nulo el contrato, dirigida a la otra parte contratante. Podemos hablar de autotutela. La autotutela no evita el litigio si uno de los contratantes se niega a aceptar la anulación del contrato, pero sí supone que la sentencia dictada –en su caso- sea declarativa de la nulidad y no constitutiva. El efecto general de la anulación del contrato es la obligación de restitución de los bienes entregados, con sus frutos o con los intereses, en los casos en que hubo cumplimiento. Por consiguiente, las prestaciones que se hubieren de restituir devengarán los intereses correspondientes a partir del tiempo del acto de anulación extrajudicial del contrato, no a partir del momento en que se dicte la sentencia. Un punto que está siendo revisado es la doctrina anglosajona de la elección de los remedios: la acción debe conducirse optando entre el Derecho contractual y el Derecho de daños. Los Principios UNIDROIT2 y el Europeo DCFR3 admiten ambos remedios al mismo tiempo. Actualmente, esta doctrina es discutida en los Estados Unidos, en relación con determinados supuestos de anulación del contratoRegarding the Uniform Law, The UNIDROIT Principles4 and the Principles of European Contract Law (PECL5, now gathered and reviewed in the Draft Common Frame of Reference, DCFR6), named soft law, are important points of reference in Contract Law, as well as the CISG7. Nowadays, the Uniform law impact on the national law systems is a reality. Based on Comparative Law studies, these rules have been selected like practical and common rules. Jurisprudence usually turns to it when law lacks. Law Scholars are working in this sense to modernize the national law, in the context of a slow process of global harmonization. The avoidance of contracts is only one example. From a Comparative Law point of view, we can find two different ways to avoid contracts. The first one requires going through the judicial process. In the second one, a notification would be enough. The UNIDROIT Principles and the PECL (as the DCFR) follow the second model. This is the American law model. Thus, it is important to know how it works. United States Contracts Law has a lot of common aspects with European countries´ Law: Avoiding contracts is a remedy to protect the particular interest in the cases of vices of consent or lack of capacity. The protected person can chose to ratify or to avoid the contractEste trabajo se inserta en el proyecto de investigación dirigido por el profesor Antonio-Manuel MORALES MORENO (“La modernización del Derecho contractual”, SEJ2005-06506, financiado por el MEC). Para su realización, la autora ha recibido una ayuda del Ministerio de Ciencia e Innovación en 2008 (Programa Estancias de movilidad de profesores). El estudio queda respaldado también por el proyecto “La unificación del Derecho privado Europeo: Estado actual y perspectivas de futuro (II)” (UAM-CAM, 2008