QF - Contribuciones a congresos científicos
Envíos recientes
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Elaboración de rúbricas de evaluación y revisión del repositorio de Prácticas de Laboratorio del Área de Química
(2019-06-18)Las asignaturas del área de Química que contienen una parte importante de Prácticas de Laboratorio, como las que se pueden encontrar fácilmente en los Grados de Ciencias Experimentales, son el foco de atención de esta ... -
Oxidized Forms of Antiaromatic Oligomers of Biphenylene
(2019-06-05)The importance of antiaromatic molecules in Chemistry and more recently in material science is rising. In the particular case of applications in electronics, the antiaromatic skeleton offers the favorable situation of high ... -
Molécula de Tchischibabin distorsionada
(2019)La molécula de Tchischibabin1 representa un ejemplo de dirradical orgánico tipo kekulé. La química de dirradicales orgánicos ha tenido un renacer en los últimos años debido a las interesantes aplicaciones en ... -
Molecular diradicals
(2019)Diradicals are defined as molecules with two unpaired electrons which define distinctive manifolds of singlet and triplet states. Diradicals have been recently shown to be fruitful candidates for applications such as ... -
Evaluating the Role of Intermolecular Interactions in pi-conjugated Materials: What can we learn from DFT calculations and Raman Spectroscopy
(2019-05-29)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, ... -
Investigating Piezochromic Properties of πconjugated Materials: a combined Raman and DFT Study
(2019-05-29)Π-conjugated materials have been studied for decades due to their great interest in organic electronics. Among them, piezochromic materials, which exhibit color changes resulting from external pressure or mechanical grinding, ... -
Fundamentals and Applications of Surface-Enhanced Raman Spectroscopy (SERS)
(2019-05-16)When a molecule is adsorbed on some metallic nanostructured surfaces such as silver, copper or gold, it can undergo an enormous enhancement of the Raman signal giving rise to the so called Surface-Enhanced Raman Scattering ... -
VCD helps others in molecular aggregates
(2019-03-25)Molecular self-assembly is the driving force of a great number of physical, chemical and biological processes in Nature.1 The properties of the molecular aggregates are markedly dependent on the intermolecular forces which ... -
An MS-CASPT2 Study of the Photodecomposition of 4- Methoxyphenyl Azide. Role of Internal Conversion and Intersystem Crossing
(2019-02-13)Aryl azides photochemistry is strongly dependent on the substituent relative position, as has been studied by time resolved resonant Raman (TR3) spectroscopy for 4-methoxyphenyl azide and its isomer 3-methoxyphenyl azide. ... -
SpectroscopicTechniques and DFT Calculations to Understand Charge Transport Mechinisms in OFETs
(2019-02-11)The organic electronics research field has advanced tremendously in the last decades, but there is still an incomplete understanding of the main mechanisms governing charge injection and transport in such devices. The ... -
Merging Theoretical Spectroscopy & Computational Chemistry: Thermally Activated Delayed Fluorescence (TADF) as a new light-emitting mechanism for OLEDs
(2019-02-11)We present recent advances and investigations related with a new mechanism for lightemission in conjugated molecules, Thermally Activated Delayed Fluorescence (TADF), seeking to harvest both the singlet and triplet excitons ... -
Formation of stimuli-responsive cyclophanes by self-assembly: the case of carbazole-based biradicals
(2019-01-16)Dynamic covalent bonds has recently received lot of attention because of their unique feature to become reversible under mild conditions.[1] In this context, π-conjugated biradical compounds has emerged as essential building ... -
Improved prediction of the optical properties in pi-conjugated polymers: the case of benzochalcogenodiazole-based copolymers with different heteroatom substitution
(2019-01-16)Donor−acceptor (D−A) approach to conjugated polymer design has become a widely used method for preparing conjugated polymers with narrow band gaps.1 One outstanding D−A polymer is poly(cyclopentadithiophene)benzothiadiazole, ... -
Impact of the dicyanomethylene substitution position on the cyclophane macrocycle formation in carbazole-based biradicals
(2019-01-16)π-Conjugated biradical compounds, featuring unique unsaturated valences and radical centers in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications ... -
Diradicals and their driving forces
(2019-01-08)Several series of aromatic and quinoidal compounds, such as oligothiophenes (Scheme 1), oligophenylene-vinylenes, oligoperylenes (oligophenyls) and graphene nanoribbon derivatives, are studied in the common context of the ... -
Carbazole-based biradicaloids as potential building blocks for dynamic covalent chemistry
(2018-12-18)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 ... -
Multiresponsive chromic soft materials: formation of strongly coupled σ-dimers from IndoloCarbazole-based biradicaloids
(2018-12-18)Dynamic covalent chemistry is focused on the creation of structural scaffolds based on chemical components that interact through strong but reversible bonds. In fact, dynamic covalent bonds receive lot of attention because ... -
Theoretical insights into the Electronic and Structural Properties of New, Low-band Gap Inherently Chiral Ethylendioxythiophene-based Oligothiophene
(2018-12-18)In the last years, conjugated oligothiophene macrocycles have attracted increasing scientific interest due to some peculiar properties related to their cyclic structure [1-3]. T. Benincori et al. synthesized the ... -
Raman spectroscopy as a versatile tool to study organic biradicals
(2018-10-02)In recent years, there has been a renewed interest in the study of open-shell polycyclic aromatic hydrocarbons (PAHs). Among them, biradicals are characterized by a four states energetic model for the low lying electronic ... -
SEQUENTIAL INDUCTION OF CHIRALITY IN POLY(PHENYLACETYLENE)S
(2018-09-14)Several hierarchical levels of chirality have been detected in functionalized poly(phenylacetylene)s (PPA).1 In this work we have studied the chirality induction throughout these levels in PPA functionalized with phenylglycine ...