Publications

Abstract Objective. To evaluate how the tasks carried out by the students in the scope of the PVC educational citizen science project for monitoring the quality of coastal waters contributed to raising their awareness of the problems of marine litter, in particular, the pollution of the ocean by plastics and microplastics, and the importance of chemistry in society. Methods. The project stage here presented consisted of six asynchronous tasks, conducted with digital mediation through the Moodle platform. The project took place in the 2018/2019 school year and involved 442 students and nine chemistry teachers from a middle school in the northern coastal region of Portugal. Data on the impact on students' awareness of the contexts considered were collected from the outputs the students produced in each task. The data were analyzed using the content analysis technique. Discussion. From this analysis emerged indicators of the PVC project's positive contribution to raising students' awareness of the pollution of marine environments by (micro)plastics, as well as raising awareness of the role of chemistry in society. The students expressed positive opinions toward this science and recognized its links with other areas of science and technology. Conclusion. Thus, it was found that citizen science projects significantly promote students' awareness of chemical-environmental subjects by exploring current and relevant contexts.

Abstract In the laboratory, data acquisition systems are important, as they allow us to easily and precisely collect data. In this sense, Arduino emerges as an automatic data acquisition device with great potential, due to its low cost and high versatility. In this work, we describe the development of an experimental apparatus, with automatic data acquisition using Arduino, to determine the variation of the solubility of potassium nitrate in water as a function of temperature. Ten chemistry teachers in initial training were involved in developing and validating that alternative experimental procedure for secondary school. Pre-service chemistry teachers determined the solubility of the aforementioned salt at different temperatures, using both a method for the study of the solubility of salts that does not resort to automatic data acquisition as well as the alternative method proposed in this work. The experimental solubility curves of potassium nitrate were plotted for both situations. The experimental results obtained by both methods are similar and very close to the values reported in the literature. Moreover, chemistry teachers in initial training recognize that the proposed method can promote the development of secondary students' skills such as greater mastery in assembling electrical circuits and in the use of technological devices or software for automatic data acquisition and processing. Thus, the results suggest the feasibility of the developed experimental method for its implementation in an educational context with secondary students and prove it to be an asset for the education of students, when compared to the traditionally used method.

Abstract Scientific research in the field of veterinary pharmacology has provided new opportuni-ties for the development of modified release dosage forms, with the aim to improve therapeutic efficacy and reduce animal stress. The formulation of classical drug molecules with advanced bio-materials has become a new approach to increasing drug bioavailability and improving the therapeutic outcome. The main reasons for the development of modified drug delivery systems for animal use are the need to reduce the animal stress caused by the handling and administration of the drug and reduce the cost in financial and chronological terms. This review discusses the most common delivery systems used in veterinary and the difficulties encountered in innovating therapeutic options in the field. © 2023 Bentham Science Publishers.

Abstract As available tools for crop disease management are scarce, new, effective, and eco-friendly solutions are needed. So, this study aimed at assessing the antibacterial activity of a dried leaf Eucalyptus globulus Labill. aqueous extract (DLE) against Pseudomonas syringae pv. tomato (Pst), Xanthomonas euvesicatoria (Xeu), and Clavibacter michiganensis michiganensis (Cmm). For this, the inhibitory activity of different concentrations of DLE (0, 15, 30, 45, 60, 75, 90, 105, 120, 135, and 250 g L-1) was monitored against the type strains of Pst, Xeu, and Cmm through the obtention of their growth curves. After 48 h, results showed that the pathogen growth was strongly inhibited by DLE, with Xeu the most susceptible species (15 g L-1 MIC and IC50), followed by Pst (30 g L-1 MIC and IC50), and Cmm (45 and 35 g L-1 MIC and IC50, respectively). Additionally, using the resazurin assay, it was possible to verify that DLE considerably impaired cell viability by more than 86%, 85%, and 69% after Pst, Xeu, and Cmm were incubated with DLE concentrations equal to or higher than their MIC, respectively. However, only the treatment with DLE at 120 g L-1 did not induce any hypersensitive response in all pathogens when treated bacterial suspensions were infiltrated onto tobacco leaves. Overall, DLE can represent a great strategy for the prophylactic treatment of tomato-associated bacterial diseases or reduce the application of environmentally toxic approaches.

Abstract The solid-liquid phase behaviour of two tertiary alcohols, perfluoro-tert-butanol and tert-butanol, was studied here using experimental (ITC, DSC and density measurements) and theoretical (MD simulations) approaches. The phase diagram of the binary mixture reveals highly negative deviations from ideality at low concentrations, as well as the formation of co-crystals and is characterized by two eutectic points, a congruent melting point and a peritectic reaction corresponding to TBH : TBF stoichiometries of 2 : 1 and 1 : 1 respectively. Excess molar enthalpies and volumes were calculated, showing negative and positive deviations from ideality, respectively. The effect of acidity, stereochemical hindrance and phobic effects and how they affect intermolecular interactions in these binary mixtures is discussed, with the aim of designing and fine-tuning type V deep eutectic solvents. The results showed that the fluorination of tertiary alcohols can be used for the tuning of the mixing properties and solid-liquid phase diagrams.

Abstract This work reports a combined thermochemical experimental and computational study on 6-hydroxycoumarin. The standard (p degrees = 0.1 MPa) molar enthalpy of formation in the condensed state of this compound was derived from the standard molar energy of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. Calvet microcalorimetry was used to derive the standard molar enthalpy of sublimation. By combining these values, the standard molar enthalpy of formation in the gaseous phase, at T = 298.15 K,-(339.8 +/- 2.4) kJ.mol-1 was derived.Accurate quantum chemical calculations at the composite G3 and at the DLPNO-CCSD(T) levels of theory have also been conducted in order to characterize the energetics of all the hydroxycoumarins studied and their rad-icalar related species, allowing us to further support our experimental measurements and to adequately quantify and rationalize the antioxidant activity of these systems.

Abstract The discrepancy between the calculated (CBS-4M/Jenkins) and experimentally determined enthalpies of formation recently reported for the 2:1 salt TKX-50 raised the important question of whether the enthalpies of formation of other 2:1 C, H, N, O salts calculated using the CBS-4M/Jenkins method are reliable values. The standard (p degrees = 0.1 MPa) enthalpy of formation of crystalline guanidinium 5,5 '-azotetrazolate (GZT) (453.6 +/- 3.2 kJ/mol) was determined experimentally using static-bomb combustion calorimetry and was found to be in good agreement with the literature's values. However, using the CBS-4M/Jenkins method, the calculated enthalpy of formation of GZT was again in poor agreement with the experimentally determined value. The method we used recently to calculate the enthalpy of formation of TKX-50, based on the calculation of the heat of formation of the salt and of the corresponding neutral adduct, was then applied to GZT and provided excellent agreement with the experimentally determined value. Finally, in order to validate the findings, this method was also applied to predict the enthalpy of formation of a range of 1:1 and 2:1 salts (M+X- and (M+)2X2- salts, respectively), and the values obtained were comparable to experimentally determined values. The agreement using this approach was generally very good for both 1:1 and 2:1 salts; therefore, this approach provides a simple and reliable method which can be applied to calculate the enthalpy of formation of energetic C, H, N, O salts with much greater accuracy than the current, commonly used method.

Abstract A thermochemical study of 5-methyl-1H-benzotriazole and 5,6-dimethyl-1H-benzotriazole was carried out experimentally using calorimetric techniques and an effusion method. Parallel to that, a computational methodology was also applied. The massic energies of combustion and the enthalpies of sublimation were determined from static bomb combustion calorimetry and Knudsen mass-loss effusion method and/or high-temperature Calvet microcalorimetry, respectively. From these experimental data, the standard molar enthalpies of formation of the two benzotriazoles in the gaseous phase were derived. Additionally, the gas-phase enthalpies of formation of these benzotriazoles and other two methylated derivatives were calculated using the G3(MP2)// B3LYP level of theory. The data obtained allowed the study of the energetic effects associated with the presence of a methyl group in the benzotriazole structure and their comparison with identical effects in homocyclic molecules, namely benzene and naphthalene. The Gibbs energies of formation of the compounds in the crystalline and gaseous phases were also determined to assess their thermodynamic stability.