Elementos teóricos y metodológicos de una estrategia comunitaria para la prevención del consumo de sustancias psicoactivas (SPA) en jóvenes universitarios

Introducción: El consumo de sustancias psicoactivas (SPA) en el entorno universitario ha sido una problemática de salud pública que es necesario abordar para fortalecer el desarrollo integral de los estudiantes. Objetivo: Indagar sobre elementos teóricos y metodológicos que permitan prevenir, controlar y mitigar la problemática al interior de la Universidad. Materiales y métodos: El proceso de investigación se desarrolló bajo la lógica del paradigma cualitativo, con un diseño de tipo etnográfico; para la construcción de la estrategia metodológica se utilizaron técnicas de investigación-acción. Resultados: La estrategia se fundamentó en factores relacionados con los determinantes estructurales e intermedios de la salud que guiaron la construcción de actividades asociadas con la psicología comunitaria, promoción, comunicación y educación para la salud, así como acciones propuestas por las autoridades de salud en Colombia. Conclusión: El estudio permitió evidenciar que existen puntos de confluencia entre las diferentes perspectivas en donde se reconoció que aspectos como las normas y leyes, el entorno familiar, el vínculo social, la raza, grupo étnico y costumbres de la sociedad, son factores de los determinantes sociales de la salud que pueden influir para que un joven consuma sustancias psicoactivas dentro de la Universidad.

Introduction: The use of psychoactive substances in the university environment has been a public health problem that must be addressed to strengthen the integral development of students. Objective: The purpose of the study carried out was to inquire about theoretical and methodological elements that allow to prevent, control and mitigate the problem within the University. Materials and methods: The research process was developed under the logic of the qualitative paradigm, with an ethnographic design, in the construction of the methodological strategy, Action research techniques were used. Results: The strategy was based on factors related to the structural and intermediate determinants of health that were the guides in the construction of activities related to community psychology, promotion, communication and health education, as well as actions proposed by the Health authorities in Colombia. Conclusions: The study made it possible to show that there are points of confluence between the different perspectives where it was recognized that aspects such as norms and laws, family environment, social bond, race, ethnic group and customs of society, are factors of social determinants that can influence a young person to consume psychoactive substances within the University.

Introdução: O consumo de substâncias psicoativas (SPA) no ambiente universitário tem sido um problema de saúde pública que deve ser enfrentado para fortalecer o desenvolvimento integral dos estudantes. Objetivo: Indagar sobre elementos teóricos e metodológicos que permitam prevenir, controlar e mitigar o problema dentro da Universidade. Materiais e métodos: O processo de investigação desenvolveu-se sob a lógica do paradigma qualitativo, com desígnio etnográfico e na construção da estratégia metodológica foram utilizadas técnicas de investigação-ação. Resultados: A estratégia foi baseada em fatores relacionados com os determinantes estruturais e intermediários da saúde que orientaram a construção de atividades associadas à psicologia comunitária, promoção, comunicação e educação para a saúde, bem como ações propostas pelas autoridades de saúde na Colômbia. Conclusão: O estudo permitiu mostrar que existem pontos de confluência entre as diferentes perspectivas onde se reconheceu que aspetos como as normas e leis, o ambiente familiar, o vínculo social, a raça, a etnia e os costumes da sociedade, são fatores dos determinantes sociais de saúde que podem influenciar um jovem a consumir substâncias psicoativas dentro da Universidade.

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses.

A single crystal X-ray diffraction analysis was performed on two positional isomers (m-tolyl and p-tolyl) of acrylonitrile derivatives, namely, (Z)-3-(4-(pyridin-2-yl) phenyl)-2-(m-tolyl) acrylonitrile (1) and (Z)-3-(4-(pyridin-2-yl)phenyl)-2-(p-tolyl) acrylonitrile (2). Compound 1 crystallized in the monoclinic P21/n space group with two crystallographically independent molecules. Compound 2 also possesses two crystallographically independent molecules and crystallized in the triclinic P-1 space group. The Hirshfeld surface analysis revealed that, in both isomers, intermolecular H⋅⋅⋅H/C/N contacts contribute significantly to the crystal packing. More than 40% of the contribution arises from intermolecular C-H⋅⋅⋅C(π) contacts. In both compounds, the relative contribution of these contacts is comparable, indicating that the positional isomeric effects are marginal. The structures in which these isomers are arranged in the solid state are very similar, and the lattice energies are also comparable between the isomers. The Coulomb-London-Pauli-PIXEL (CLP-PIXEL) energy analysis identified the energetically significant dimers. The strength of the intra- and intermolecular interactions was evaluated using the quantum theory of atoms in molecules approach. The UV-Vis absorbance in three different solvents (chloroform, ethanol, and ethyl acetate) for isomers 1 and 2 are very similar. This result is in good agreement with the time-dependent density-functional theory (TD-DFT) calculations.

Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies.

The compounds I (Z)-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2Z,2'Z)-2,2'-(1,4-phenylene)bis(3-(2,4,5-trimethoxyphenyl)acrylonitrile), II (both sides with (2,4,5-MeO-), and three positional isomers with pyridine (Z)-2-(pyridin-2- 3, or 4-yl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile, III-V were synthetized and characterized by UV-Vis, fluorescence, IR, H1-NMR, and EI mass spectrometry as well as single crystal X-ray diffraction (SCXRD). The optical properties were strongly influenced by the solvent (hyperchromic and hypochromic shift), which were compared with the solid state. According to the solvatochromism theory, the excited-state (µe) and ground-state (µg) dipole moments were calculated based on the variation of Stokes shift with the solvent's relative permittivity, refractive index, and polarity parameters. SCXRD analyses revealed that the compounds I and II crystallized in the monoclinic system with the space group, P21/n and P21/c, respectively, and with Z = 4 and 2. III, IV, and V crystallized in space groups: orthorhombic, Pbca; triclinic, P-1; and monoclinic, P21 with Z = 1, 2, and 2, respectively. The intermolecular interactions for compounds I-V were investigated using the CCDC Mercury software and their energies were quantified using PIXEL. The density of states (DOS), molecular electrostatic potential surfaces (MEPS), and natural bond orbitals (NBO) of the compounds were determined to evaluate the photophysical properties.

Qu-anti-tative analysis of weak non-covalent inter-actions in (Z)-3-(4-chloro-phen-yl)-2-phenyl-acrylo-nitrile: insights from PIXEL and Hirshfeld surface analysis.

In the solid state, the title compound, C15H10ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by inter-molecular C-H⋯N and C-H⋯Cl hydrogen bonds, and C-H⋯π inter-actions. The mol-ecules pack in columns and adjacent columns are linked by weak C-H⋯Cl inter-actions. The PIXEL energy analysis suggests that the inter-molecular C-H⋯π inter-actions form a strong dimer in the major component. Hirshfeld analysis reveals that H⋯C, H⋯H, H⋯Cl and H⋯N contacts are the most important contributors to the crystal packing.

Experimental and Theoretical Insights into the Optical Properties and Intermolecular Interactions in Push-Pull Bromide Salts.

Experimental and theoretical insights into the nature of intermolecular interactions and their effect on optical properties of 1-allyl-4-(1-cyano-2-(4-dialkylaminophenyl)vinyl)pyridin-1-ium bromide salts (I and II) are reported. A comparison of optical properties in solution and in the solid-state of the salts (I and II) with their precursors (Ia and IIa) is made. The experimental absorption maxima (λmax) in CHCl3 is at 528 nm for I and at 542 nm for II, and a strong bathochromic shift of ∼110 nm is observed for salts I and II compared with their precursors. The absorption bands in solid-state at ∼627 nm for I and at ∼615 nm for II that are assigned to charge transfer (CT) effect. The optical properties and single crystal structural features of I and II are explored by experimental and computational tools. The calculated λmax and the CT are in good agreement with the experimental results. The intermolecular interactions existing in the crystal structures and their energies are quantified for various dimers by PIXEL, QTAIM and DFT approaches. Three types of interactions, (i) the cation⋅⋅⋅cation interactions, (ii) cation⋅⋅⋅anion interactions and (iii) anion⋅⋅⋅anion interactions are observed. The cationic moiety is mainly destabilized by C-H⋅⋅⋅N/π and π⋅⋅⋅π interactions whereas the cation and anion moiety is predominantly stabilized by strong C-H⋅⋅⋅Br- interactions in both structures. The existence of charge transfer between cation and anion moieties in these structures is established through NBO analysis.

Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: experimental and DFT studies.

In this work, a study of the photophysical properties in different solvents and at different pH values of a luminogenic compound with a donor-π-acceptor (D-π-A) structure was carried out. The compound (Z)-3-(4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl)-2-phenylacrylonitrile (2) was synthesized and characterized by SCXRD, FT-IR, 1H NMR, 13C NMR, EIMS, UV-Vis absorption and fluorescence. The SCXRD characterization reveals a monoclinic system, P21/c, with Z = 4 and an imidazole core having hydrogen bonding with respect to water molecules present in the asymmetric unit. It leads to a strong π-π-interaction in the solid state. The fluorescence λ max emission of the powder and thin film was observed at 563 nm and 540 nm respectively. Several degrees of positive solvatochromic fluorescence were observed due to different molecular conformations in various solvents. When the pH of the compound was changed with HCl or NaOH, a shift in the wavelength of emission was observed in a reversible manner. At pH 2, the λ max of emission was at 541 nm whereas at pH 14 there were two emissions at 561 nm and 671 nm. Due to their good emission in the solid state, compound 2 was tested as an emitting layer in OLEDs; the devices showed an acceptable performance with a luminance average of 450 cd m-2. The band gap was analyzed by optical absorption, cyclic voltammetry measurement and DFT calculations.

A low molecular weight OLED material: 2-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)malononitrile. Synthesis, crystal structure, thin film morphology, spectroscopic characterization and DFT calculations.

2-(4-((2-Hydroxyethyl)(methyl)amino)benzylidene)malononitrile (HEMABM) was synthesized from 4-[hydroxymethyl(methyl)amino]benzaldehyde and propanedinitrile to obtain a low molecular weight fluorescent material with an efficient solid-state emission and electroluminescence properties comparable to the well-known poly(2-methoxy-5(2'-ethyl)hexoxyphenylenevinylene) (MEH-PPV). The HEMABM was used to prepare an organic light-emitting diode by a solution process. Despite the title compound being a small molecule, it showed optical properties and notable capacity to form a film with smooth morphology (10.81 nm) closer to that of polymer MEH-PPV (10.63 nm). The preparation of the device was by spin coating, the electrical properties such as threshold voltage were about 1.0 V for both HEMABM and MEH-PPV, and the luminance 1300 cd m-2 for HEMABM and 2600 cd m-2 for MEH-PPV. This low molecular weight compound was characterized by SCXRD, IR, NMR, and EI. Besides a quantitative analysis of the intermolecular interactions by PIXEL, density functional theory (DFT) calculations are reported.

Conformational and Molecular Structures of α,ß-Unsaturated Acrylonitrile Derivatives: Photophysical Properties and Their Frontier Orbitals.

We report single crystal X-ray diffraction (hereafter, SCXRD) analyses of derivatives featuring the electron-donor N-ethylcarbazole or the (4-diphenylamino)phenyl moieties associated with a -CN group attached to a double bond. The compounds are (2Z)-3-(4-(diphenylamino)-phenyl)-2-(pyridin-3-yl)prop-2-enenitrile (I), (2Z)-3-(4-(diphenylamino)phenyl)-2-(pyridin-4-yl)-prop-2-enenitrile (II) and (2Z)-3-(9-ethyl-9H-carbazol-3-yl)-2-(pyridin-2-yl)enenitrile (III). SCXRD analyses reveal that I and III crystallize in the monoclinic space groups P2/c with Z' = 2 and C2/c with Z' = 1, respectively. Compound II crystallized in the orthorhombic space group Pbcn with Z' = 1. The molecular packing analysis was conducted to examine the pyridine core effect, depending on the ortho, meta- and para-positions of the nitrogen atom, with respect to the optical properties and number of independent molecules (Z'). It is found that the double bond bearing a diphenylamino moiety introduced properties to exhibit a strong π-π-interaction in the solid state. The compounds were examined to evaluate the effects of solvent polarity, the role of the molecular structure, and the molecular interactions on their self-assembly behaviors. Compound I crystallized with a cell with two conformers, anti and syn, due to interaction with solvent. DFT calculations indicated the anti and syn structures of I are energetically stable (less than 1 eV). Also electrochemical and photophysical properties of the compounds were investigated, as well as the determination of optimization calculations in gas and different solvent (chloroform, cyclohexane, methanol, ethanol, tetrahydrofuran, dichloromethane and dimethyl sulfoxide) in the Gaussian09 program. The effect of solvent by PCM method was also investigated. The frontier HOMO and LUMO energies and gap energies are reported.

X-ray structures of precursors of styrylpyridine-derivatives used to obtain 4-((E)-2-(pyridin-2-yl)vinyl)benzamido-TEMPO: synthesis and characterization.

The synthesis and characterization of the precursor isomers trans-4-(2-(pyridin-2-yl)vinylbenzaldehyde (I), trans-4-(2-(pyridin-4-yl)vinylbenzaldehyde (II), trans-4-(2-(pyridin-2-yl)vinylbenzoic acid (III) and (E)-4-(2-(pydridin-4-yl)vinylbenzoic acid (IV) are reported. These compounds were prepared in order to obtain trans-4-((E)-2-(pyridin-2-yl)vinyl)benzamide-TEMPO (V). Compounds I and II were obtained by using a Knoevenagel reaction in the absence of a condensing agent and solvent. Oxidation of the aldehyde group using the Jones reagent afforded the corresponding acid forms III and IV. A condensation reaction with 4-amino-TEMPO using oxalyl chloride/DMF/CH2Cl2 provided the 4-((E)-2-(pyridin-2-yl)vinyl)benzamide-TEMPO. Single crystals of compounds I, II and III were obtained and characterized by X-ray diffraction. Compound I belongs to space group P2(1)/c, a = 12.6674(19) Å, b = 7.2173(11) Å, c = 11.5877(14) Å, b = 97.203(13)° and the asymmetric unit was Z = 4, whereas compound II was in the space group P2(1), with a = 3.85728(9) Å, b = 10.62375(19) Å, c = 12.8625(2) Å, b = 91.722 (2)° and the asymmetric unit was Z = 2. Compound III crystallized as single colorless needle crystals, belonging to the monoclinic system with space group P2(1), with Z = 2, with a = 3.89359(7) Å, b = 17.7014(3) Å, c = 8.04530(12) Å, b = 94.4030 (16)°. All compounds were completely characterized by IR, (1)H-NMR, EI-MS and UV-Vis.

Modelo ecológico y sistemas de regulación moral, cultural y legal como factores de riesgo y protección frente al consumo de sustancias ilícitas en estudiantes de la Universidad de Nariño / Ecological model and systems of moral, cultural and legal regulation as risk and protection factors against substance abuse among students of the University of Nariño

Objetivo: El propósito del presente estudio fue analizar los factores de riesgo y protección frente al consumo de sustancias ilícitas en los estudiantes de la Universidad de Nariño desde la perspectiva del modelo ecológico y las características de la regulación moral, cultural y legal de este fenómeno. Método: El estudio se desarrolló desde el paradigma cuantitativo, enmarcado en los estudios analíticos, específicamente de corte transversal. Resultados: Los datos demuestran que dos de las variables que hacen parte del microsistema de los estudiantes se comportan como factores de riesgo para el consumo de sustancias psicoactivas ilícitas, específicamente: fumar más de tres cigarrillos diarios y observar a padres o padrastros agredirse físicamente. Por otra parte, la regulación moral es el único factor que se identificó como protector. Conclusión: Los resultados del estudio resaltan la importancia de las variables que hacen parte del contexto más cercano a la persona (incluyendo sus propios hábitos y reglas), como determinantes de conductas de riesgo que comprometen el bienestar individual y colectivo y la percepción de la regulación moral como factor protector.

Objective: The purpose of this study was to analyze risk and protection factors against substance abuse among students of the University of Nariño from the perspective of the ecological model and the characteristics of moral, cultural and legal regulation of this phenomenon. Method: The study was conducted from the quantitative paradigm which is framed in analytical studies, specifically a cross-sectional study. Results: The data show that two of the variables that are part of the students' microsystem behave as risk factors for substance abuse. These are: smoking more than three cigarettes a day and watching parents or stepparents physically attacking themselves. Moreover, moral regulation is the only factor that was identified as the protector one. Conclusion: The results of the study highlight the importance of the variables that are part of the nearest context to the person (including their own habits and rules) as determinants of risk behaviors that compromise the individual and collective welfare and perception of moral regulation as a protective factor.

Theoretical and experimental spectroscopic analysis of cyano-substituted styrylpyridine compounds.

A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)]pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT) in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT) and the Gauge-Including Atomic Orbital (GIAO) methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations.

This study examined absorption properties of 2-styrylpyridine, trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)]pyridine, and trans-4-(m-cyanostyryl)pyridine compounds based on theoretical UV/Vis spectra, with comparisons between time-dependent density functional theory (TD-DFT) using B3LYP, PBE0, and LC-ωPBE functionals. Basis sets 6-31G(d), 6-31G(d,p), 6-31+G(d,p), and 6-311+G(d,p) were tested to compare molecular orbital energy values, gap energies, and maxima absorption wavelengths. UV/Vis spectra were calculated from fully optimized geometry in B3LYP/6-311+G(d,p) in gas phase and using the IEFPCM model. B3LYP/6-311+G(d,p) provided the most stable form, a planar structure with parameters close to 2-styrylpyridine X-ray data. Isomeric structures were evaluated by full geometry optimization using the same theory level. Similar energetic values were found: ~4.5 kJ mol(-1) for 2-styrylpyridine and ~1 kJ mol(-1) for derivative compound isomers. The 2-styrylpyridine isomeric structure differed at the pyridine group N-atom position; structures considered for the other compounds had the cyano group attached to the phenyl ring m-position equivalent. The energy difference was almost negligible between m-cyano-substituted molecules, but high energy barriers existed for cyano-substituted phenyl ring torsion. TD-DFT appeared to be robust and accurate approach. The B3LYP functional with the 6-31G(d) basis set produced the most reliable λmax values, with mean errors of 0.5 and 12 nm respect to experimental values, in gas and solution, respectively. The present data describes effects on the λmax changes in the UV/Vis absorption spectra of the electron acceptor cyano substituent on the phenyl ring, the electron donor methyl substituent, and the N-atom position on the electron acceptor pyridine ring, causing slight changes respect to the 2-styrylpyridine title compound.

Synthesis, Characterization and Photophysical Properties of Pyridine-Carbazole Acrylonitrile Derivatives.

We synthesized three novel highly fluorescent compounds, 2-(2'-pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile, 2-(3"-pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile, and 2-(4-pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile by Knoevenagel condensation. The first two were synthesized without solvent in the presence of piperidine as a catalyst; the third was synthesized without a catalyst and with N,N-dimethylformamide as a solvent. In solution, the molar absorption coefficients showed absorptions at 380, 378, and 396 nm, respectively; in solid state, absorptions were at 398, 390, and 442 nm, respectively. The fluorescence emission was at 540, 540 and 604 nm, respectively, the 2-(4-pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile showed a red shift in the emission of 64 nm compared to the other two compounds. The fluorescence quantum yield for the compounds in powder form showed values of 0.05, 0.14, and 0.006, respectively; compared with the value measured for the Alq3 reference, 2-(3"-pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile had a lightly higher value. The third harmonic generation measurement for 2-(2'-pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile yielded a χ(3) value of 5.5 × 10-12 esu, similar to that reported for commercial polymers.

Carbon-fluorine bond cleavage in the preparation of Osmium(III) and Osmium(IV) fluorothiolate complexes. Fluorine by fluorine NMR-assignment and fluxional processes.

Reactions of OsO4 with HSR (R=C6F5, C6F4H-4,) in refluxing ethanol afford [Os(SC6F5)3(SC6F4(SC6F5)-2)] (1) and [Os(SC6F4H-4)3(SC6F3H-4-(SC6F4H-4)-2)] (2), which involve the rupture of C-F bonds. At room temperature, the compound [Os(SC6F5)3(PMe2Ph)2] or [Os(SC6F5)4(PMe2Ph)] reacts with KOH(aq) in acetone, giving rise to [ Os(SC6F5)(SC6F4(SC6F4O-2)-2)(PMe2Ph)2] (3), through a process involving the rupture of two C-F bonds, while the compound [Os(SC6F4H)4(PPh3)] reacts with KOH(aq) in acetone to afford [Os(SC6F4H-4)2(SC6F3H-4-O-2)(PPh3)] (4), which also implies a C-F bond cleavage. Single-crystal X-ray diffraction studies of 1, 2, and 4 indicate that these compounds include five-coordinated metal ions in essentially trigonal-bipyramidal geometries, whereas these studies on the paramagnetic compound 3 show a six-coordinated osmium center in a distorted octahedral geometry. 19F, 1H, 31P{1H}, and COSY 19F-19F NMR studies for the diamagnetic 1, 2, and 4 compounds, including variable-temperature 19F NMR experiments, showed that these molecules are fluxional. Some of the activation parameters for these dynamic processes have been determined.