NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane

1H, proton coupled and decoupled 13C, DEPT, HETCOR NMR spectra, the magnitude of one bond 1JCH coupling constants and 13C NMR spin-lattice relaxation time (T1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. 1H, 13C NMR chemical shifts and 1JCH coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties

Bir Procrutes Hikâyesi: Türkçe Fransızca Gibi İşlenirmi ?

International audienc

Temperature dependence of electrical properties in In/Cu2ZnSnTe4/Si/Ag diodes

WOS: 000458625200001Cu2ZnSnTe4 (CZTTe) thin films with In metal contact were deposited by thermal evaporation on monocrystalline n-type Si wafers with Ag ohmic contact to investigate the device characteristics of an In/CZTTe/Si/Ag diode. The variation in electrical characteristics of the diode was analysed by carrying out current-voltage (I-V) measurements in the temperature range of 220-360 K. The forward bias I-V behaviour was modelled according to the thermionic emission (TE) theory to obtain main diode parameters. In addition, the experimental data were detailed by taking into account the presence of an interfacial layer and possible dominant current transport mechanisms were studied under analysis of ideality factor, n. Strong effects of temperature were observed on zero-bias barrier height (Phi(B0)) and n values due to barrier height inhomogeneity at the interface. The anomaly observed in the analysis of TE was modelled by Gaussian distribution (GD) of barrier heights with 0.844 eV mean barrier height and 0.132 V standard deviation. According to the Tung's theoretical approach, a linear correlation between Phi(B0) and n cannot be satisfied, and thus the modified Richardson plot was used to determine Richardson constant (A*). As a result, A* was calculated approximately as 120.6 A cm(-2) K-2 very close to the theoretical value for n-Si. In addition, the effects of series resistance (R-s) by estimating from Cheng's function and density of surface states (N-ss) by taking the bias dependence of effective barrier height, were discussed

Başım mı ağrıyor yoksa ben mi başımda ağrıyorum? : Türkçe ve Fransızca karşılaştırmalı metonimi araştırması

National audienc

Digital Transformation in Higher Education: Maturity and Challenges Post COVID-19

Digital transformation in higher education, especially after COVID-19 is inevitable. This research explores digital transformation maturity and challenges post COVID-19. The significance of the study does not only stem from the critical role of higher education in building the workforce and knowledge economy. This study triangulates the findings of multiple research instruments, including survey, interviews, case study, and direct observation. The research findings show a significant variance between the respondents’ perception of digital transformations maturity levels, and the core requirements of digital transformation maturity. The findings also show the lack of holistic vision, digital transformation competency, and data structure and processing as the leading challenges of digital transformation

Spectroscopic characterization, DFT calculations, in vitro pharmacological potentials, and molecular docking studies of N, N, O-Schiff base and its trivalent metal complexes

In this study, trivalent metal complexes of the category: [M(L)(H2O)nCly] obtained from the interaction of metal3+ ion salts with organic N, N, O-Schiff base (HL) (where: HL = 4-{(Z)-((2-{(E)-((2-hydroxyphenyl)methylidene)amino}ethyl)imino)methyl}-2-methoxyphenol; n, y = 1 or 2 and M = Ti(III), Fe(III), Ru(III), Cr(III) and Al(III)) were synthesized and characterized viz molar conductance, FT-IR, and UV–Vis spectroscopies, elemental analyses, thermal analyses (TGA and DTA), and UV–Vis spectroscopy, theoretical calculations. A distorted octahedral structure around the metal ions was proposed based on the obtained experimental and calculated data. Thermal examination of the complexes signposts the step-by-step disintegration to give the final decomposition product as metal oxides. Moreover, DFT calculations were executed utilizing the B3LYP/LANL2DZ theory level, which revealed that the synthesized metal (III) complexes were more stable than the free ligand (HL). The value of ΔE for HL is 4.60 eV while the related values for the complexes of Cr(III) (C1), Ru(III) (C2), Fe(III) (C3), Al(III) (C4), and Ti(III) (C5) are respectively 2.59, 3.68, 3.15, 1.64, and 2.75 eV. Scavenging abilities of DPPH and ABTS radicals by the test compounds revealed promising antioxidant behavior. It was observed that the compounds are proficient DPPH radical scavengers in a dose-dependent configuration. Ru(III); IC50 = 1.69 ± 2.68 µM for DPPH and Ti(III); IC50 = 8.70 ± 2.78 µM for ABTS performed best. Similarly, the complexes demonstrated higher antimicrobial activities compared to HL against the designated strains, while ciprofloxacin acted as a standard antibiotic. Furthermore, the ligand and its most effective complexes C2 and C5 were docked against the targets S. aureus DNA gyrase (2XCT), S. pneumoniae DNA gyrase (5BOD), and E. coli DNA gyrase (5L3J). The binding sites were evaluated and the docking results showed that the studied molecules bind to the targets through classical O—H…O and/or N—H…O hydrogen bonds, as well as via hydrophobic contacts

Experimental assessment for instantaneous temperature and heat flux measurements under Diesel motored engine conditions

The main goal of this work is to validate an innovative experimental facility and to establish a methodology to evaluate the influence of some of the engine parameters on local engine heat transfer behaviour under motored steady-state conditions. Instantaneous temperature measurements have been performed in order to estimate heat fluxes on a modified Diesel single cylinder combustion chamber. This study was divided into two main parts. The first one was the design and setting on of an experimental bench to reproduce Diesel conditions and perform local-instantaneous temperature measurements along the walls of the combustion chamber by means of fast response thermocouples. The second one was the development of a procedure for temperature signal treatment and local heat flux calculation based on one-dimensional Fourier analysis. A thermodynamic diagnosis model has been employed to characterise the modified engine with the new designed chamber. As a result of the measured data coherent findings have been obtained in order to understand local behaviour of heat transfer in an internal combustion engine, and the influence of engine parameters on local instantaneous temperature and heat flux, have been analysed. © 2011 Elsevier Ltd. All rights reserved.Torregrosa, AJ.; Bermúdez, V.; Olmeda González, PC.; Figueroa Garcia, OL. (2012). Experimental assessment for instantaneous temperature and heat flux measurements under Diesel motored engine conditions. Energy Conversion and Management. 54(1):57-66. doi:10.1016/j.enconman.2011.10.009S576654

Serra da Estrela cheeses free amino acids profiles by UPLC-DAD-MS/MS and their application for cheese origin assessment

Serra da Estrela cheese is a high-value Portuguese Protected Designation of Origin cheese, produced with raw ewe milk. Thus, information regarding its composition is of utmost relevance for both consumers and certified producers. In this work, the chromatographic profiles of free amino acids in cheeses (45 days of maturation, 6 producers located in 5 municipalities and produced from November 2017 to March 2018) were established by UPLC-DAD-MS/MS. The proposed method allowed detecting 19 free amino acids and cystine with overall limits of detection and quantification lower than 44 mol/L (1.4 mg/100 g cheese, wet matter) and then 134 mol/L (4.2 mg/100 g cheese, wet matter), respectively. In all cheeses, 17 free amino acids were quantified including 8 essential amino acids (histidine, leucine-isoleucine, lysine, methionine, phenylalanine, threonine, tryptophan and valine) and 9 non-essential amino acids (arginine, asparagine, aspartic acid, cysteine, glutamic acid, glutamine, proline, serine and tyrosine). The amounts of the free amino acids, essential free amino acids, branched chain free amino acids (leucine, isoleucine and valine) plus the free amino acids ratios (mg/g protein) were further used to identify the producer of Serra da Estrela cheeses. Linear discriminant analysis coupled with the simulated annealing variable selection algorithm was used allowing the correct classification of 96% and 90±8% of the samples, for leave-one-out and repeated K-fold cross-validation procedures, respectively. The satisfactory predictive performance pointed out the possibility of using cheeses amino acids profiles as origin biomarkers for authenticity control, warranting the correctness identification of the cheese producer/brand, which is quite relevant for ensuring the consumer confidence and satisfaction when purchasing this high-value dairy food.This work was financially supported by Associate Laboratory LSRELCM – UID/EQU/50020/2019, strategic funding UID/BIO/04469/2019-CEB and BioTecNorte operation (NORTE-01-0145-FEDER000004), and strategic project PEst-OE/AGR/UI0690/2014–CIMO funded by – funded by national funds through FCT/MCTES (PIDDAC). The authors would also like to acknowledge the funding provided by the approved Project, with reference 02/SAICT/ 2016/23290, entitled Characterization and Valorization of QSE PDO and its ability for health promotion (QCLASSE), financed by FCT. S. I. Falcão thanks National funding by FCT- Foundation for Science and Technology, P.I., through the institutional scientific employment program-contract.info:eu-repo/semantics/publishedVersio