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Search results for: FTIR spectra
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublicationThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Hydration of simple amides. FTIR spectra of HDO and theoretical studies
PublicationZastosowano metodę ważonych widm różnicowych do opisu hydratacji amidów w roztworach wodnych: formamidu, N-metyloformamidu, N,N-dimetyloformaidu, acetamidu, N-metyloacetamidu, N,N-dimetyloacetamidu. Narzędziem wspomagającym interpretację wyników eksperymentalnych są struktury agregatów solwatacyjnych wokół cząsteczki substancji rozpuszczonej uzyskane na podstawie obliczeń teoretycznych metodą ab initio z korelacją elektronową...
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Vapor correction of FTIR spectra – A simple automatic least squares approach
PublicationFTIR spectroscopy is one of the best techniques to study intermolecular interactions. However, such an application requires high quality spectra with as little noise as possible, which are often difficult to obtain. One of the main sources of unwanted interference is water vapor. Here a robust method is proposed for automatic, fast and reliable vapor correction of FTIR spectra. The presented least squares approach of vapor subtraction...
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Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
PublicationIntermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel...
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Data analysis of FTIR spectra for study of outlet gases of Solid Oxide Fuel Cells fuelled by biogas
PublicationW pracy przedstawiono system umożliwiający połączenie spektroskopii FTIR z specjalnie zaprojektowanym oprogramowaniem w celu uzyskania informacji o stężeniach gazów wylotowych z ogniw paliwowych SOFC. Przebadane zostały główne produkty reformingu biogazu: tlenek węgla, dwutlenek węgla, metan oraz wodór. Opisane oprogramowanie umożliwia w prosty i szybki sposób uzyskanie informacji o gazach wylotowych ogniwa paliwowego.
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Quantitative assessment of the main antioxidant compounds, antioxidant activities and FTIR spectra from commonly consumed fruits, compared to standard kiwi fruit
PublicationBioactive compounds (polyphenols and ascorbic acid) and dietary fibers, and related antioxidant activities of commonly consumed apples, bananas, peaches, pears, blond and red grapefruits, pomelos, oranges, lemons, red plums, white grapes, mango, persimmon and strawberries grown in the same geographical and climatic conditions were compared with standard kiwi fruit. The presence of polyphenols was studied by Fourier transform infrared...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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FTIR spectra of V2O5 nanostructures
Open Research DataThe DataSet contains FTIR spectra of vanadium pentaoxide nanostructures obtained by the sol-gel with different annealing temperatures under synthetic air.
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FTIR spectra of VO2 and V2O3 nanostructures
Open Research DataThe DataSet contains the FTIR spectra of VO2 and V2O3 nanostructures obtained by the sol-gel with different reaction conditions. The information about xerogel powder synthesis is described in the Journal of Nanomaterials. The xerogel powder was annealing under argon atmosphere in the temperature range 400-1000C. The results show that the morphology...
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Proton hydration in aqueous solution: FTIR studies of HDO spectra
PublicationW artykule scharakteryzowano sfery hydratacyjne protonu w roztworze wodnym na podstawie pomiarów widm FTIR wody półciężkiej (HDO), rozcieńczonej izotopowo w H2O. Wyniki eksperymentalne skonfrontowano z obliczonymi metodami chemii kwantowej strukturami niewielkich klasterów wodnych typu H+(H2O)n. Otrzymane geometrie optymalne porównano z odległościami międzyatomowymi otrzymanymi na podstawie położeń pasm HDO. Pierwsza sfera hydratacyjna...
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Methane (CH4) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CH4 concentration calibration were supplied with this dataset
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Carbon dioxide (CO2) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CO2 concentration calibration were supplied with this dataset
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FTIR spectra of Ce0.9M0.1O2 synthesised by reverse microemulsion method
Open Research DataThe dataset consist of the FTIR spectra of Ce0.9M0.1O2 synthesised by reverse microemulsion method, after calcination at 500 degrees.
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Carbon (II) oxide (CO) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CO concentration calibration were supplied with this dataset
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Fourier-transform infrared spectroscopy (FTIR) spectra of bulk boron and borophene flakes
Open Research DataThese data contain Fourier-transform infrared spectroscopy (FTIR) spectra of bulk boron and borophene flakes obtained during ball milling (450 rpm, 6 h, 1 g). Spectra were acquired to investigate the chemical bonds and functional groups on the surface of the pristine boron and borophene flakes.
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FTIR spectra and IGC chromatograms for chemically reduced graphene oxide aerogels (rGOA)
Open Research DataThe effect of selected synthesis parameters on reduced graphene oxide aerogels properties was investigated using Fourier-transform infrared spectroscopy and dynamic adsorption method (Inverse Gas Chromatography, IGC). Samples were synthesized by sol-gel method by reduction induced self-assembly of graphene oxide. As a reductant l-ascorbic acid was used....
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FTIR spectra of SOFC with LSCNT layer fueled by biogas mixture at 750 C (pure)
Open Research DataThe dataset contains the FTIR spectra collected during the electrical measurements DIR-SOFC with LSCNT layer. The SOFC was reduced at 800degC in H2 prior to mesurements. The spectra were collected every 10 min.
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FTIR spectra of gas mixtures from the methanation chamber filled with 50-50wt.% NiO-Al2O3
Open Research DataThe dataset includes the FTIR spectra collection of the outlet gas mixtures (CO2, CO, CH4) from reactor chamber filled with 50/50 wt.% NiO-Al2O3 catalyst for perfoming methanation reaction. The inlet gas mixture was composed of 3:1 by vol. H2:CO. Spectra were collected using PerkinElmer FTIR every 1 min.
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FTIR spectra of gas mixtures from the methanation chamber filled with 25-75wt.% NiO-Al2O3
Open Research DataThe dataset includes the FTIR spectra collection of the outlet gas mixtures (CO2, CO, CH4) from reactor chamber filled with 25/75 wt.% NiO-Al2O3 catalyst for perfoming methanation reaction. The inlet gas mixture was composed of 3:1 by vol. H2:CO. Spectra were collected using PerkinElmer FTIR every 1 min.
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FTIR spectra of gas mixtures from the methanation chamber filled with 50-50wt.% NiO-GDC
Open Research DataThe dataset includes the FTIR spectra collection of the outlet gas mixtures (CO2, CO, CH4) from reactor chamber filled with 50/50 wt.% NiO-GDC (Gadolinia Doped Ceria 20mol.%Gd2O3) catalyst for perfoming methanation reaction. The inlet gas mixture was composed of 3:1 by vol. H2:CO. Spectra were collected using PerkinElmer FTIR every 1 min.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using CLO catalyst
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of dry reforming of biogas (60/40 CH4-CO2) using Ce0.8La0.2O2 nanocatalyst. The specatra were collected every 1 minute.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using alumina catalyst - blank
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of blank sample Al2O3 for dry reforming of biogas (60/40 CH4-CO2). The specatra were collected every 1 minute.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using CLO/Cu catalyst
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of dry reforming of biogas (60/40 CH4-CO2) using Ce0.8La0.2O2+10wt.%Cu nanocatalyst. The specatra were collected every 1 minute.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using CeO2/Cu catalyst
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of dry reforming of biogas (60/40 CH4-CO2) using CeO2+10wt.%Cu nanocatalyst. The specatra were collected every 1 minute.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using Al2O3/5%Cu catalyst
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of dry reforming of biogas (60/40 CH4-CO2) using AlOOH/1%Cu nanocatalyst. The specatra were collected every 1 minute from 800C to 500C. Reagent flow was set to 20ml/min.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using CeO2/5%Cu catalyst
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of dry reforming of biogas (60/40 CH4-CO2) using CeO2/5%Cu nanocatalyst. The specatra were collected every 1 minute from 800C to 500C. Reagent flow was set to 20ml/min.
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FTIR spectra of gas mixtures from the process of biogas dry reforming using Al2O3/5%Cu catalyst
Open Research DataThe dataset contains the FTIR spectra collected during the catalytic measurements of dry reforming of biogas (60/40 CH4-CO2) using Al2O3 (TMDAR)/5%Cu nanocatalyst. The specatra were collected every 1 minute from 800C to 500C. Reagent flow was set to 20ml/min.
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FTIR spectra of reference SOFC fueled by H2 and 20ppm H2S/biogas mixture at 750 C - cyclic measurements (12h per cycle)
Open Research DataThe dataset contains the FTIR spectra collected during the cyclic measurements of H2S poisoning in DIR-SOFC without LSCNT layer. The H2S poisoning and H2 regenrating cycles were 12 h each. The spectra were collected every 10 min.
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FTIR spectra of SOFC with LSCNT layer fueled by H2 and 20ppm H2S/biogas mixture at 750 C - cyclic measurements (12h per cycle)
Open Research DataThe dataset contains the FTIR spectra collected during the cyclic measurements of H2S poisoning in DIR-SOFC with LSCNT layer. The H2S poisoning and H2 regenrating cycles were 12 h each. The spectra were collected every 10 min.
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FTIR (Fourier-transform infrared spectroscopy) spectra of titanium dioxide coated nickel foams.
Open Research DataThis dataset contains FTIR spectra recorded on a JASCO 4200 spectrometer of nickel foams coated with titanium dioxide after heating at 400, 500 and 600 C and after photocatalytic process with NOx.
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FTIR in situ - ethylene decomposition on TiO2
Open Research DataThese data contain FTIR spectra recorded in FTIR spectrometer Nicolet iS50 coupled with High Temperature Chamber "The Praying Mantis". These spectra were measured for TiO2 irradiated by UV and under flowing of ethylene gas diluted in air. FTIR spectra were measured in situ during the photocatalytic process of ethylene decomposition. In order to identify...
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FTIR-TiO2 heated at 400-600oC in Ar or H2
Open Research DataData contain FTIR diffuse eflectance spectra of TiO2, which was heat-treated at 400-600oC in Ar or H2. Hydrogen reduced TiO2 revealed new bands due to the adsorption of some species on the titania oxygen vacancy sites.
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Luminescence and FTIR measurements of B2O3-Bi2O3-SrF2 glass and glass-ceramics doped with Eu3+ ions
Open Research DataLuminescence and FTIR measurements of B2O3-Bi2O3-xSrF2+2Eu (x=10,20) glass and glass-ceramics. The emission and excitation spectra of the samples depend on the composition and annealing time.
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Structure of ammonium vanadate synthesis by LPE-IonEx method
Open Research DataThe DataSet contains the XRD patterns, FTIR spectra of NH4VO3 crystals with different morphology obtained by the LPE-IonEx method.
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Change of exhaust gases concentration for SOFC fueled by H2 and biogas mixture at 750 C
Open Research DataThe dataset contains the Change of exhaust gases concentration for SOFC fueled by H2 (for 12h) and biogas mixture at 750 C (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublicationInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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The changes of outlet gases concentrations from SOFC with Ce(Pr,Sm)O2-s layers
Open Research DataThe dataset includes The changes of outlet gases concentrations from SOFC with Ce(Pr,Sm)O2-s layers. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.
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Morphology and structure of ammonium vanadates synthesis by hydrothermal method
Open Research DataThe DataSet contains the XRD patterns, FTIR spectra, and scanning electron microscopy (SEM) micrographs of ammonium vanadates synthesis by hydrothermal method from different NH4VO3 precursors. The results reveal that a mixture of (NH4)V4O10xH2O and(NH4)0.76V4O10 was obtained for both precursors, however the contribution of each phase was different for...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublicationFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Interactions between hydration spheres of two different solutes in solution: The least squares fitting with constraints as a tool to determine water properties in ternary systems
PublicationBiological systems are complex and the problem of their description lies in mutual interactions between their components. This paper is focused on model experiment-based studies which can reduce these difficulties. The ternary aqueous N-methylacetamide (NMA)–Na2HPO4 system has been studied by means of the FTIR spectroscopy. A novel difference spectra method aimed to extract the spectral contribution of water affected simultaneously...
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Quantification of Compatibility Between Polymeric Excipients and Atenolol Using Principal Component Analysis and Hierarchical Cluster Analysis
PublicationAn important challenge to overcome in the solid dosage forms technology is the selection of the most biopharmaceutically efficient polymeric excipients. The excipients can be selected, among others, by compatibility studies since incompatibilities between ingredients of the drug formulations adversely affect their bioavailability, stability, efficacy, and safety. Therefore, new, fast, and reliable methods for detecting incompatibility...
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Spectroscopic evaluation on pseudopolymorphs of sodium naproxen
PublicationThis paper demonstrates the assessment of vibrational spectroscopy methods such as middle infrared, near infrared and Raman spectroscopy (FTIR, FT-NIR, Raman) for the identification of pseudopolymorphic forms of a model active pharmaceutical ingredient (API) - sodium naproxen (NpxNa). NpxNa, in the form of three different pseudopolymorphs, was investigated by methods dedicated for solid state characterization: DSC (differential...
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Luminescence properties of Eu3+ and Tb3+ doped silica-based xerogels
PublicationPure SiO2 xerogels and SiO2 xerogels containing SrF2: Eu3+/: Tb3+ crystals were prepared using sol-gel method. Luminescent spectra showed excitation and emission peaks characteristic to Eu3+ and Tb3+ 4f - 4f transitions. ET Tb3+→Eu3+ has been observed. XRD pattern of SiO2 matrix confirmed lack of long range order. Patterns of SiO2-SrF2:Eu3+ and SiO2-SrF2:Tb3+ showed peaks corresponding to SrF2. SEM images have shown agglomerates...
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Tunable emission and energy transfer of B2O3–Bi2O3–AlF3 glass system doped with Eu3+/Dy3+
PublicationThe structure and luminescent properties of the B2O3–Bi2O–AlF3 glass system doped with Eu3+/Dy3+ ions in different molar ratios were studied. A series of glasses were synthesized by the conventional melt quenching technique. Glass transition and crystallization temperatures were examined by Differential Thermal Analysis (DTA) measurements. The amorphous character of the prepared samples was confirmed by the X-ray diffraction (XRD)...
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Arbutin: Isolation, X-ray structure and computional studies
PublicationArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
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Effects of artificial lighting on bioactivity of sweet red pepper (Capsicum annuum L.)
PublicationRecent studies have shown that artificial light effectively promotes the growth and development of red peppers when light spectra, intensities and duration are controlled. Cited reports deal mostly with studies involving with the growth stages of pepper. Changes in the biochemical status of plants were not studied. Therefore, this study focuses on the changes in the content of some bioactive compounds (polyphenols, flavonoids,...
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Surface modification of PMMA polymer and its composites with PC61BM fullerene derivative using an atmospheric pressure microwave argon plasma sheet
PublicationThis paper presents the results of experimental investigations of the plasma surface modification of a poly(methyl methacrylate) (PMMA) polymer and PMMA composites with a [6,6]-phenyl-C61-butyric acid methyl ester fullerene derivative (PC61BM). An atmospheric pressure microwave (2.45 GHz) argon plasma sheet was used. The experimental parameters were: an argon (Ar) flow rate (up to 20 NL/min), microwave power (up to 530 W), number...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublicationInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublicationNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...