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total: 419
Search results for: FTIR STUDIES
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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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15 N NMR and FTIR studies of 2,4-dinitroanilines and their salts
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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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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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FTIR Studies of the Surface of TiO2, Fe-TiO2 and Fe-C-TiO2 Photocatalysts in Phenol Oxidation Via the Photo-Fenton Process
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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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Polyurethane Nanocomposites Containing Reduced Graphene Oxide, FTIR, Raman, and XRD Studies
PublicationRecently, graphene and other graphene-based materials have become an essential part of composite science and technology. Their unique properties are not only restricted to graphene but also shared with derivative compounds like graphene oxide, reduced graphene oxide, functionalized graphene, and so forth. One of the most structurally important materials, graphene oxide (GO), is prepared by the oxidation of graphite. Though removal...
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TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides
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The bioactivity studies of drug-loaded mesoporous silica-polydimethylsiloxane xerogels using FTIR and SEM/XEDS
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FTIR and NMR studies of bis(oxaalkyl) sulphates(IV) and their complexes with proton and some metal cations
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Self-assembly and interactions of short antimicrobial cationic lipopeptides with membrane lipids: ITC, FTIR and molecular dynamics studies
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FTIR, NMR and kinetic studies of proton transfer reactions from nitro-substituted diarylmethanes to N-bases with guanidine character
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FTIR, Raman spectroscopy and HT-XRD in compatibility study between naproxen and excipients
PublicationDetection of incompatibility between an active pharmaceutical ingredient (API) and excipients, including the selection of the most biopharmaceutical advantageous excipients is extremely important in the pre-formulation process of developing a solid dosage form technology. Therefore, having fast and reliable methods for identifying incompatibility is fundamental in pharmaceutical technology. For this purpose, combined Fourier transform...
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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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Short Term Monitor of Photodegradation Processes in Ranitidine Hydrochloride Observed by FTIR and ATR FTIR
PublicationThe effects of degradation of ranitidine hydrochloride exposed to UVB radiation (l = 310 nm) and oxygen in a weathering chamber were studied by Fourier Transform Infrared spectroscopy (FTIR) and Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR). ATR-FTIR profile indicated that the degradation was spatially heterogeneous. Significant amounts of photoproducts were detected only in a directly...
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Hydration of tetrahydrofuran derived from FTIR spectroscopy
PublicationZbadano hydratację THF na podstawie spektroskopii FTIR drgań HDO oraz H2O. Dane widmowe poddano analizie przy pomocy ilościowej metody widm różnicowych. Ustalono, że w roztworach rozcieńczonych hydratacja THF typu hydrofobowego dominuje nad hydratacją typu elektrofilowego. Scharakteryzowano wodę w otoczce hydratacyjnej THF poprzez jej porównanie z wodą czystą.
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Analiza TG-FTIR poliuretanów otrzymanych z glikolizatów
PublicationCelem pracy było zbadanie możliwości wykorzystania glikolizatów otrzymanych w reakcji odpadowej pianki poliuretanowej z 1,3-propanodiolem w syntezie poliuretanów oraz zbadanie budowy i odporności termicznej (TG-FTIR) poliuretanów z glikolizatów.
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Hydration of tetraethylammonium tetrafluorobate derived from FTIR spectroscopy
PublicationZbadano hydratację tetrafluoroboranu tetraetyloamoniowego w roztworze wodnym przy pomocy metody FTIR. Widma HDO rozcieńczonej izotopowo w H2O, jak również widma H2O, analizowano przy pomocy metody ilościowo ważonych widm różnicowych. Wyniki analizy przedyskutowano w aspekcie stanu energetyczo-strukturalnego otoczek hydratacyjnych hydrofobowego kationu Et4N+ oraz silnie burzącego strukturę wody anionu BF4-.7 stron, 4 rys., 2 tabele,...
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FTIR- SPECTROSCOPIC CHARACTERISTICS OF THE DZHAKSY-KLYCH DEPOSIT SALTS
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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...