Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions

Noncovalent interactions play a key role in functional materials. Metal-organofluorine interactions are of special interest because they directly affect the structure and reactivity of hybrid fluorinated materials. In-depth understanding and modulating of these interactions would enable the rational design of functional materials from fundamental chemical principles. In this work, we propose a computational approach that enables a comprehensive and quantitative characterization of noncovalent interactions (NCIs) in hybrid fluorinated crystals. Our approach couples dispersion-corrected density functional theory to NCI analysis. Additionally, we determine electron densities at bond critical points and identify electrostatic interactions using a simple electrostatic model. The versatility of this approach to probe a wide range of NCIs is demonstrated for a series of four bimetallic fluorinated crystals incorporating alkali-manganese(II) pairs and trifluoroacetato ligands. Noncovalent interactions in these hybrid crystals include metal-oxygen, metal-fluorine, hydrogen bonds, and van der Waals forces. Using K2Mn2(tfa)6(tfaH)2·H2O as an example, we demonstrate that its two-dimensional layered structure stems from a unique balance between these four NCIs. The computational approach presented herein should have general applicability to the quantitative study of NCIs in hybrid crystals, thereby serving as a guide for crystal engineering of novel hybrid materials

THROES: a caTalogue of HeRschel Observations of Evolved Stars. I. PACS range spectroscopy

This is the first of a series of papers presenting the THROES (A caTalogue of HeRschel Observations of Evolved Stars) project, intended to provide a comprehensive overview of the spectroscopic results obtained in the far-infrared (55-670 microns) with the Her- schel space observatory on low-to-intermediate mass evolved stars in our Galaxy. Here we introduce the catalogue of interactively reprocessed PACS (Photoconductor Array Camera and Spectrometer) spectra covering the 55-200 microns range for 114 stars in this category for which PACS range spectroscopic data is available in the Herschel Science Archive (HSA). Our sample includes objects spanning a range of evolutionary stages, from the asymptotic giant branch to the planetary nebula phase, displaying a wide variety of chemical and physical properties. The THROES/PACS catalogue is accessible via a dedicated web-based inter- face (https://throes.cab.inta-csic.es/) and includes not only the science-ready Herschel spectroscopic data for each source, but also complementary photometric and spectroscopic data from other infrared observatories, namely IRAS (Infrared Astronomical Satellite), ISO (Infrared Space Observatory) or AKARI, at overlapping wavelengths. Our goal is to create a legacy-value Herschel dataset that can be used by the scientific community in the future to deepen our knowledge and understanding of these latest stages of the evolution of low-to-intermediate mass stars.Comment: 38 page

A first step towards quantum energy potentials of electron pairs

A first step towards the construction of a quantum force field for electron pairs in direct space is taken. Making use of topological tools (Interacting Quantum Atoms and the Electron Localisation Function), we have analysed the dependency of electron pairs electrostatic, kinetic and exchange-correlation energies upon bond stretching. Simple correlations were found, and can be explained with elementary models such as the homogeneous electron gas. The resulting energy model is applicable to various bonding regimes: from homopolar to highly polarized and even to non-conventional bonds. Overall, this is a fresh approach for developing real space-based force fields including an exchange-correlation term. It provides the relative weight of each of the contributions, showing that, in common Lewis structures, the exchange correlation contribution between electron pairs is negligible. However, our results reveal that classical approximations progressively fail for delocalised electrons, including lone pairs. This theoretical framework justifies the success of the classic Bond Charge Model (BCM) approach in solid state systems and sets the basis of its limits. Finally, this approach opens the door towards the development of quantitative rigorous energy models based on the ELF topology

Herpetofauna en dos sitios en el municipio de Soto la Marina, Tamaulipas, México

We conducted a herpetofaunal study from November 2009 to July 2010 on the ranches El Herradero and San Jose de los Leones, both in the municipality of Soto la Marina, in the centraleastern part of the state of Tamaulipas, northeastern Mexico. Their location corresponds to a peninsula surrounded by the Laguna Madre. The objectives were to conduct a herpetological inventory and to determine the distribution of the species in the plant communities and the status of each species following the criteria of the NOM-059-SEMARNAT-2010. The information will be useful in delineating an area to set aside for conservation easement for the species. We followed the transect method described by Campbell & Christman (1982). We recorded 17 species: one anuran, one crocodile, six turtles, three lizards and six snakes. Of these, eight are new records for the municipality of Soto la Marina, 10 species are at risk, six are of special concern, three are threatened, and one is endangered. The ranches contain 34.69% of the herpetofauna species present in the municipality.Se realizó un estudio herpetofaunístico en los ranchos El Herradero y San José de los Leones ambos ubicados en el municipio de Soto la Marina, en la porción central-oriental del estado de Tamaulipas al Noreste de México. Estos predios se ubican en una forma de península rodeada por agua perteneciente a la Laguna Madre. Los objetivos fueron: realizar un inventario herpetológico, determinar la asociación de la herpetofauna con las comunidades vegetales y determinar el estatus de cada una de las especies de acuerdo a la NOM-059-SEMARNAT-2010. Lo anterior con la finalidad de que el área ocupada por los ranchos sea para establecer sitios de conservación como servidumbre ecológica de especies. Se siguió el muestreo de transectos descrito por Campbell & Christman (1982). El estudio se realizó desde noviembre de 2009 hasta julio de 2010. Se registraron 17 especies: un anuro, seis tortugas, un cocodrilo, tres lagartijas y seis serpientes. De estos, ocho son nuevos reportes para el municipio de Soto la Marina, y de acuerdo con la NOM-059-SEMARNAT-2010 se reportaron 10 especies donde seis se encuentran Sujetas a Protección Especial, tres se encuentran Amenazadas y una en Peligro de Extinción. Los ranchos cuentan con 34.69% de las especies de herpetofauna presente en el municipio

Through the magnifying glass: ALMA acute viewing of the intricate nebular architecture of OH231.8+4.2

We present continuum and molecular line emission ALMA observations of OH 231.8+4.2, a well studied bipolar nebula around an asymptotic giant branch (AGB) star. The high angular resolution (~0.2-0.3 arcsec) and sensitivity of our ALMA maps provide the most detailed and accurate description of the overall nebular structure and kinematics of this object to date. We have identified a number of outflow components previously unknown. Species studied in this work include 12CO, 13CO, CS, SO, SO2, OCS, SiO, SiS, H3O+, Na37Cl, and CH3OH. The molecules Na37Cl and CH3OH are first detections in OH 231.8+4.2, with CH3OH being also a first detection in an AGB star. Our ALMA maps bring to light the totally unexpected position of the mass-losing AGB star (QX Pup) relative to the large-scale outflow. QX Pup is enshrouded within a compact (<60 AU) parcel of dust and gas (clump S) in expansion (V~5-7 km/s) that is displaced by 0.6arcsec to the south of the dense equatorial region (or waist) where the bipolar lobes join. Our SiO maps disclose a compact bipolar outflow that emerges from QX Pup's vicinity. This outflow is oriented similarly to the large-scale nebula but the expansion velocities are about ten times lower (~35 km/s). We deduce short kinematical ages for the SiO outflow, ranging from ~50-80 yr, in regions within ~150 AU, to ~400-500 yr at the lobe tips (~3500 AU). Adjacent to the SiO outflow, we identify a small-scale hourglass-shaped structure (mini-hourglass) that is probably made of compressed ambient material formed as the SiO outflow penetrates the dense, central regions of the nebula. The lobes and the equatorial waist of the mini-hourglass are both radially expanding with a constant velocity gradient. The mini-waist is characterized by extremely low velocities, down to ~1 km/s at ~150 AU, which tentatively suggest the presence of a stable structure. (abridged

Nonlinear waves in a chain of magnetically coupled pendula

A motivation for the study of reduced models like one-dimensional systems in Solid State Physics is the complexity of the full problem. In recent years our group has studied theoretically, numerically and experimentally wave propagation in lattices of nonlinearly coupled oscillators. Here, we present the dynamics of magnetically coupled pendula lattices. These macroscopic systems can model the dynamical processes of matter or layered systems. We report the results obtained for harmonic wave propagation in these media, and the different regimes of mode conversion into higher harmonics strongly influenced by dispersion and discreteness, including the phenomenon of acoustic dilatation of the chain, as well as some results on the propagation of localized waves i.e., solitons and kinks.Generalitat Valenciana APOSTD/2017/042Umiversitat Politècnica de València PAID-01-14Ministerio de Economía y Competitividad (MINECO), Spain FIS2015-65998-C2-2-PJunta de Andalucía 2017/FQM-28

Burnout y educación en línea: adaptación y validación de escala durante la pandemia

During the COVID-19 pandemic, online education represented a serious alternative to continuing working life in higher education institutions (HEIs). Teachers around the world embraced a new role, adopting and using a wide range of technological and virtual tools to continue performing their activities and with the aim to interact with students and to continue teaching.  For this reason, research related to seek and identify factors for the teachers’ well-being is essential for educational leaders. Regarding these ideas, this paper aims to test the construct validity of a Mexican version of the Maslach Burnout Inventory-Educators Survey (MBI-ES) of Maslach et al. (1997), adapted to online education. Participants consisted of 406 Mexican university teachers who emergently switched from traditional to online educational practices during the SARS-CoV-2 virus outbreak. In order to test the factor structure of three alternative models based on Szigeti et al. (2016), the authors performed exploratory and confirmatory factor analyses (Ferrando &amp; Lorenzo-Seva, 2018). Results showed that the model with three domain factors has the best fit. Besides, our findings show that the three-factor structure of the Mexican adaptation of MBI-ES is valid and reliable for the analysis of online education because the loading of all factors was representative.   Keywords: Burnout, Teacher, Online Education, COVID-19, Pandemic, Scale Adaptation.La educación en línea representa una alternativa a la continuidad de la vida laboral en las instituciones de educación superior (IES). Los docentes adoptaron un nuevo rol al disponer de una serie de herramientas tecnológicas y virtuales para realizar sus actividades e interactuar con los alumnos.  Por esta razón, la búsqueda e identificación de factores para el bienestar de los profesores es esencial para los líderes educativos. Este trabajo tiene como objetivo probar la validez de constructo de una versión mexicana de la escala Maslach Burnout Inventory-Educators Survey (MBI-ES) de Maslach et al. (1997), adaptada a la educación en línea.  Los participantes consisten en 406 profesores universitarios mexicanos que cambiaron las prácticas educativas tradicionales por prácticas en línea durante la pandemia de COVID-19. Para probar la estructura factorial de tres modelos alternativos tomando como base a Szigeti et al. (2016), se realizaron análisis factoriales exploratorio y confirmatorio (Ferrando y Lorenzo-Seva, 2018). Los resultados mostraron que el modelo con tres factores de dominio tiene el mejor ajuste. Además, nuestros hallazgos muestran que la estructura de tres factores de la adaptación mexicana de MBI-ES es válida y confiable para el análisis de la educación en línea porque todas las cargas de los factores fueron representativas.   Palabras clave: Burnout, Docente, Educación en línea, COVID-19, Pandemia, Adaptación de escala