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Wyświetlanie 1-15 z 37
Tytuł:
$\text{}^1H$ NMR on $(Ni_xMn_{1-x})_3[Cr(CN)_6]_2 \cdot nH_2O$
Autorzy:
Bokor, M.
Tompa, K.
Kiss, L.
Zentková, M.
Zentko, A.
Mihalik, M.
Maťaš, S.
Mitróová, Z.
Powiązania:
https://bibliotekanauki.pl/articles/1813831.pdf
Data publikacji:
2008-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
72.80.Ga
75.50.Xx
76.60.Lz
Opis:
We report on $\text{}^1H$ NMR of $(Ni_xMn_{1-x})3[Cr(CN)_6]_2 \cdot 15H_2O$ hexacyanochromates, where x changes from 0 to 1. The decay time constants of the free induction decay signals described by an effective spin-spin relaxation time $T_{2eff}$ obtained from M(t) = $M_0 \text{exp}(t//T_{2eff})$ decrease as the local magnetic moments increase produced by the magnetic transition metal ions at the sites of the resonant $\text{}^1H$ nuclei. The recovery of the magnetization in the spin-lattice relaxation time $(T_1)$ experiments was single-exponential.
Źródło:
Acta Physica Polonica A; 2008, 113, 1; 485-488
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
$\text{}^{1}$H NMR and Rheological Studies of the Calcium Induced Gelation Process in Aqueous Low Methoxyl Pectin Solutions
Autorzy:
Dobies, M.
Kuśmia, S.
Jurga, S.
Powiązania:
https://bibliotekanauki.pl/articles/2043388.pdf
Data publikacji:
2005-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
82.70.Gg
87.15.By
87.15.Rn
82.56.-b
87.15.He
83.10.-y
87.15.La
Opis:
The $\text{}^{1}$H NMR relaxometry in combination with water proton spin-spin relaxation time measurements and rheometry have been applied to study the ionic gelation of 1% w/w aqueous low methoxyl pectin solution induced by divalent Ca$\text{}^{2+}$ cations from a calcium chloride solution. The model-free approach to the analysis of $\text{}^{1}$H NMR relaxometry data has been used to separate the information on the static (β) and dynamic (〈τ$\text{}_{c}$〉) behaviour of the systems tested. The $\text{}^{1}$H NMR results confirm that the average mobility of both water and the pectin molecules is largely dependent on the concentration of the cross-linking agent. The character of this dependency (β,〈τ$\text{}_{c}$〉 and T$\text{}_{2}$ vs. CaCl$\text{}_{2}$ concentration) is consistent with the two-stage gelation process of low methoxyl pectin, in which the formation of strongly linked dimer associations (in the range of 0-2.5 mM CaCl$\text{}_{2}$) is followed by the appearance of weak inter-dimer aggregations (for CaCl$\text{}_{2}$ ≥ 3.5 mM). The presence of the weak gel structure for the sample with 3.5 mM CaCl$\text{}_{2}$ has been confirmed by rheological measurements. Apart from that, the T$\text{}_{1}$ and T$\text{}_{2}$ relaxation times have been found to be highly sensitive to the syneresis phenomenon, which can be useful to monitor the low methoxyl pectin gel network stability.
Źródło:
Acta Physica Polonica A; 2005, 108, 1; 33-46
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
$\text{}^{1}$H NMR Study of Molecular Dynamics of 4-apyH Cation under High Hydrostatic Pressure
Autorzy:
Medycki, W.
Świergiel, J.
Jakubas, R.
Hołderna-Natkaniec, K.
Powiązania:
https://bibliotekanauki.pl/articles/2043431.pdf
Data publikacji:
2005-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
77.84.-s
76.60.-k
Opis:
Polycrystalline [4-NH$\text{}_{2}$C$\text{}_{5}$H$\text{}_{4}$NH] SbCl$\text{}_{4}$ and [4-NH$\text{}_{2}$C$\text{}_{5}$H$\text{}_{4}$NH] SbCl$\text{}_{6}$ have been investigated by proton NMR methods between 120 K and 370 K under hydrostatic pressure of 0.1 and 520 MPa. Reduction in the dipolar second moment is interpreted in terms of cation reorientation. Activation energies characterizing the motion increase with increasing pressure.
Źródło:
Acta Physica Polonica A; 2005, 108, 1; 161-164
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
1H, 13C and 15N Nuclear Magnetic Resonance Analysis of 3,3’,4,4’-Diaminoazoxyfurazan Obtained by Oxidation of 3,4-Diaminofurazan with Peroxyformic Acid
Autorzy:
Szala, M.
Lewandowski, M.
Powiązania:
https://bibliotekanauki.pl/articles/358794.pdf
Data publikacji:
2016
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
diaminoazoxyfurazan
nuclear magnetic resonance (NMR)
synthesis
peroxyformic acid
Opis:
The aim of this study was an extensive NMR analysis of 3,3’,4,4’-diaminoazoxyfurazan (DAAF) obtained by a new method that involves oxidation of 3,4-diaminofurazan to DAAF using a H2O2/HCOOH mixture. The raw product, after washing with water and drying, was min. 98% pure. We present proton, carbon and nitrogen NMR spectra of the prepared DAAF. Detailed analysis of the nitrogen spectrum gave interesting information about aromaticity of the substituted furazan rings.
Źródło:
Central European Journal of Energetic Materials; 2016, 13, 2; 349-356
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
^1H and ^13C NMR characteristics of the anticancerous derivative of acridine: Ledakrin C-283 (nitracrine)
Autorzy:
Wieczorkiewicz, Teresa
Lubas, Barbara
Siatecki, Zdzisław
Kozłowski, Henryk
Powiązania:
https://bibliotekanauki.pl/articles/1046085.pdf
Data publikacji:
1983
Wydawca:
Polskie Towarzystwo Biochemiczne
Źródło:
Acta Biochimica Polonica; 1983, 30, 1; 71-82
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitrile as a novel anti-Inflammatory scaffold: synthesis, biological evaluation and docking studies
Autorzy:
Bharathi, R.
Santhi, N.
Powiązania:
https://bibliotekanauki.pl/articles/1075445.pdf
Data publikacji:
2019
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
anti-inflammatory
benzonitrile
pyrazoles
spectral IR
spectral NMR
Opis:
A new series, 4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitrile (4a-h), were synthesized and evaluated for in vitro anti-inflammatory activities. The spectral (IR, NMR) and elemental analyses data of the product indicated the formation of new pyrazoles 4a-h. Compound 4e exhibited potent anti-inflammatory property about 85.45 % inhibitions. This value was compared with standard diclofenac sodium. Additionally, molecular docking increased our understanding of their receptor-ligand binding. These results demonstrated that pyrazole derivatives are potential inhibitors. Overall, the results suggest that the pyrazoles 4a-h is important lead compounds for the continuing battle against inflammation.
Źródło:
World Scientific News; 2019, 126; 148-162
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
_1H NMR spectra of trypsin inhibitors from seeds of Cucurbitaceae plants. Resonance signals of methyl groups.
Autorzy:
Siemion, Ignacy
Sobczyk, Katarzyna
Wilusz, Tadeusz
Polanowski, Antoni
Powiązania:
https://bibliotekanauki.pl/articles/1046025.pdf
Data publikacji:
1984
Wydawca:
Polskie Towarzystwo Biochemiczne
Źródło:
Acta Biochimica Polonica; 1984, 31, 2; 207-215
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A Fluorescence, 1H NMR spectroscopy and molecular dynamics study of the influence of rotamer population on fluorescence decay of tyrosine, phenylalanine and their derivatives
Autorzy:
Ganzynkowicz, R.
Liwo, A.
Wiczk, W.
Powiązania:
https://bibliotekanauki.pl/articles/1965825.pdf
Data publikacji:
2001
Wydawca:
Politechnika Gdańska
Tematy:
tyrosine
phenylalanine
rotamers
fluorescence
molecular dynamics
NMR spectroscopy
Opis:
Molecular dynamics simulations were carried out on tyrosine and phenylalanine and their derivatives with various terminal groups to determine the populations of side-chain rotamers. The obtained populations were compared with those calculated from fluorescence-decay lifetime distributions and NMR studies. It was found that theoretically calculated populations do not match the experimental ones, which suggests that the static rotamer model is inadequate to explain the dynamics of tyrosine and phenylalanine side chain in fluorescence and NMR experiments.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 3; 311-316
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Anti-tumor agents: Design, Synthesis, and Biological study of N-Substituted-7-hydroxy-1-azacoumarin-3-carboxamide derivatives as potent cytotoxic agents
Autorzy:
Bakare, Safyah B.
Powiązania:
https://bibliotekanauki.pl/articles/1849341.pdf
Data publikacji:
2021
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
azacoumarin-3-carboxamide
cytotoxicity
1H
13C-NMR
spectraMCF-7
Opis:
Synthesis of ethyl 7-hydroxy-1-azacoumarin-3-carboxylate (3) was developed using ethyl-7-hydroxy coumarin-3-carboxylate and ammonium solution as the key synthons. Condensation of ethyl 7-hydroxy-1-azacoumarin-3-carboxylate with ammonium acetate and aniline to give N-substituted-7-hydroxy-1-azacoumarin-3-carboxamides (7-Hydroxy -1-azacoumarin-3-carboxamide (4) and N-phenyl 7-Hydroxy-1-azacoumarin-3-carboxamide (5)). Bromo derivative (N-phenyl 6, 8-dibromo-7-hydroxy-1-azacoumarin-3-carboxamide (6)) was obtained from halogenation of compound N-phenyl 7-Hydroxy-1-azacoumarin-3-carboxamide (5) with bromine in glacial acetic acid. N-phenyl-2,5-diacetoxy-6, 8-disubstituted-Quinoline-3-carboxamides (N-phenyl 2,7-diacetoxy-Quinoline-3-carboxamide (7) and N-phenyl 2,7-diacetoxy-6,8-dibromo-Quinoline-3-carboxamide (8)) were prepared via the acetylation of compounds 5 and 6 with acetic anhydride. Five compounds 4–8 were evaluated in vitro against more than one human tumor cell lines. Among the selected compounds, 6 showed the best in vitro cytotoxicity against the human cancer cell line; MCF-7 (with IC50 = 10.12 μM). In addition, cell cycle analysis of compound 6 demonstrated cell cycle arrest at G2/M phase and Pre-G1 apoptosis.
Źródło:
Polish Journal of Chemical Technology; 2021, 23, 1; 53-59
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Application of 1H and 31P NMR to topological description of a model of biological membrane fusion Topological description of a model of biological membrane fusion
Autorzy:
Janiak-Osajca, Agnieszka
Timoszyk, Anna
Powiązania:
https://bibliotekanauki.pl/articles/1039735.pdf
Data publikacji:
2012
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
vesicle
topology
fusion
31P-NMR
1H-NMR
Opis:
The process of biological membrane fusion can be analysed by topological methods. Mathematical analysis of the fusion process of vesicles indicated two significant facts: the formation of an inner, transient structure (hexagonal phase - HII) and a translocation of some lipids within the membrane. This shift had a vector character and only occurred from the outer to the inner layer. Model membrane composed of phosphatidylcholine (PC), phosphatidylethanolamine (PE) and phosphatidylserine (PS) was studied. 31P- and 1H-NMR methods were used to describe the process of fusion. 31P-NMR spectra of multilamellar vesicles (MLV) were taken at various temperatures and concentrations of Ca2+ ions (natural fusiogenic agent). A 31P-NMR spectrum with the characteristic shape of the HII phase was obtained for the molar Ca2+/PS ratio of 2.0. During the study, 1H-NMR and 31P-NMR spectra for small unilamellar vesicle (SUV), which were dependent on time (concentration of Pr3+ ions was constant), were also recorded. The presence of the paramagnetic Pr3+ ions permits observation of separate signals from the hydrophilic part of the inner and outer lipid bilayers. The obtained results suggest that in the process of fusion translocation of phospholipid molecules takes place from the outer to the inner layer of the vesicle and size of the vesicles increase. The NMR study has showed that the intermediate state of the fusion process caused by Ca2+ ions is the HII phase. The experimental results obtained are in agreement with the topological model as well.
Źródło:
Acta Biochimica Polonica; 2012, 59, 2; 219-224
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Application of 1H-NMR relaxometry to the determination of the water content in clay soils
Zastosowanie metody NMR do określenia wilgotności w gruntach spoistych
Autorzy:
Nartowska, E.
Kozłowski, T.
Kolankowska, M.
Powiązania:
https://bibliotekanauki.pl/articles/402547.pdf
Data publikacji:
2015
Wydawca:
Politechnika Świętokrzyska w Kielcach. Wydawnictwo PŚw
Tematy:
water content
clay soils
NMR methods
FID Signal
wilgotność
grunty spoiste
metody NMR
sygnał FID
Opis:
The NMR technique is widely used in polymer, chemical, and agrifood industries, as well as in many other fields of science and technology. This work presents results from the use of FID (Free Induction Decay) application to determine the water content in clay soil samples. The widely used oven-drying method is time-consuming and precludes using the same sample to another test, because drying process damages the internal structure of soil. Three clay soils, characterized by high surface area, were used in the research and six to eight samples for each soil were tested. The obtained dependence curve between FID Signal Intensities and mass of water was characterized by a high correlation coefficient (R2 = 0.97). The curve can be used to determine the mass of water present in clay soil sample on the basis of FID Signal Intensity. Such approach allows 1H-NMR relaxometry to be applied for the determination of water content in soil samples in a fast and non-destructive way.
Źródło:
Structure and Environment; 2015, 7, 4; 189-193
2081-1500
Pojawia się w:
Structure and Environment
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Badanie struktury i dynamiki N-terminalnych sekwencji dermorfiny i ich analogów z wykorzystaniem spektroskopii NMR w ciele stałym i rentgenografii
Studies on the structure and dynamics of N-terminal sequences of dermorphin and their analogs by means of solid state NMR spectroscopy and XRD
Autorzy:
Trzeciak-Karlikowska, K.
Powiązania:
https://bibliotekanauki.pl/articles/171648.pdf
Data publikacji:
2012
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
peptydy opioidowe
oddziaływania CH-pi
dynamika molekularna
oddziaływanie peptyd–fosfolipid
spektroskopia NMR
1H Ultra Fast MAS NMR
PISEMA MAS
PILGRIM
XRD
opioid peptides
CH-pi interactions
molecular dynamics
peptide–phospholipid interaction
NMR spectroscopy
Opis:
Deltorphin I (Tyr-d-Ala-Phe-Asp-Val-Val-Gly-NH_2) and dermorphin (Tyr-d-Ala-Phe- -Gly-Tyr-Pro-Ser-NH_2) are natural opioid peptides that have been isolated from the skin of South American frogs [1]. The presence of d-amino acid is crucial for their biological activity. The synthetic analogs of given heptapeptides containing l-alanine are not analgesics [2]. Analysis of the influence of stereochemistry on molecular packing, dynamics and biological functions of neuropeptides is still important for receptor studies and practical applications (e.g. design of new selective pain killers). Presented research is focused on the structure and dynamics of two N-terminal sequences of dermorphin: tripeptide Tyr-d-Ala-Phe 1, tetrapeptide Tyr-D-Ala-Phe-Gly 2, and their analogs with l-alanine: Tyr-Ala-Phe 3 and Tyr-Ala-Phe-Gly 4, using solid state NMR and X-ray diffraction. This study clearly demonstrates that 1 and 2 crystallized under different conditions to form exclusively one structure [3, 4]. In contrast, tripeptide and tetrapeptide with l-Ala in the sequence very easily form different crystal modifications. Tyr-Ala-Phe 3 crystallizes into two forms: 3a and 3b [5], while Tyr-Ala-Phe-Gly 4 gives three modifications: 4a, 4b and 4c [4]. It seems that one of the factors, which can be important in the preorganization mechanism anticipating the formation of crystals, is the intramolecular CH-đ interaction between aromatic rings of tyrosine and/or phenylalanine and the methyl group of alanine. Such interaction is possible only for d-Ala residue. For l-Ala in the peptide sequence, the methyl group is aligned on the opposite side with respect at least to one of the aromatic groups. It can be further speculated that such internal CH-π contacts can also occur during the interaction of ligand–receptor, making the message sequence of opioid peptides more rigid and finally selective. By employing different NMR experiments (e.g. PISEMA MAS and PILGRIM) it was proven that the main skeleton of analyzed peptides is rigid, whereas significant differences in the molecular motion of the aromatic residues were observed [4, 6]. Solid state 2H NMR spectroscopy of samples with deuterium labeled aromatic rings: Tyrd4-d-Ala-Phe 5, Tyr-d-Ala-Phed5 6, Tyrd4-Ala-Phe 7, Tyr-Ala-Phe^d5 8 was used to analyze the geometry and time scale of the molecular motion. At ambient temperature, the tyrosine ring of sample 5 is rigid and in the sample 6 the phenylalanine ring undergoes a "π -flip". The tyrosine rings of form I of 7 and 8 are static, while the phenylalanine rings of form II of 7 and 8 undergo a fast regime exchange [6]. Variable temperature 2H measurements proved that the tyrosine and phenylalanine rings of two forms of compounds 7 and 8 became more mobile with increasing temperature. In contrast, the aromatic rings of samples 5 and 6 preserve their dynamics regime (static tyrosine and "π -flip" phenylalanine) in a large range of temperatures [6]. The analysis of 13C, 15N labeled tetrapeptide Tyr-D-Ala-Phe-Gly 2’-phospholipid membrane interactions suggests that peptide 2’ is aligned on the surface of the membrane (RFDR MAS) and the sandwich-like π -CH_3-π arrangement of the pharmacophore is preserved (DARR) [7].
Źródło:
Wiadomości Chemiczne; 2012, 66, 9-10; 867-891
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Benzen i metan jako wzorce przesunięcia chemicznego 1 H I 13 C NMR w obliczeniach teoretycznych
Benzene and methane as a and 13 H I 13 C NMR chemical shift references in theoretical calculations
Autorzy:
Rzepiela, Kacper
Gajda, Tomasz
Buczek, Aneta
Broda, Małgorzta A.
Kupka, Teobalt
Powiązania:
https://bibliotekanauki.pl/articles/172062.pdf
Data publikacji:
2020
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
tensor ekranowania magnetycznego
wzorce przesunięcia chemicznego
benzen
metan
cytozyna
izopren
nuclear magnetic shielding tensor
chemical shift references
benzene
methane
cytosine
isoprene
Opis:
NMR spectroscopy belongs to the most versatile techniques used in chemical laboratory for testing the presence of various compounds and elucidation of their structure. In case of more complex natural products chemical intuition and experience applied to analysis of experimental spectra is often supported by theoretical modeling of NMR spectra. However, theoretical predictions should be reliable and the errors associated with the approximations inherent to the existing methods minimized. In this respect, systematic errors, present in calculation of isotropic nuclear magnetic shieldings of the studied molecule need to be minimized. Conversion of nuclear shieldings of the studied molecule to the corresponding chemical shifts is performed by using a calculated reference molecule. This way systematic errors partly cancel and the remaining inaccuracies are efficiently decreased by using a properly selected theoretical reference molecule. In this work we demonstrate the impact of calculation method (selected density functional) and basis set on the predicted isotropic nuclear magnetic shieldings of free benzene and methane in vacuum and in popular solvents using a simple PCM approach. We propose the use of B3LYP, OPBE density functionals and recently designed xOPBE one in combination with Pople’s and Dunning’s basis sets, as well as with the modified STO-3G one. The new, STO(1M)-3G basis set was designed by Leszczyński and co-workers for efficient prediction of 13C NMR parameters in large organic molecules. Two molecules were selected to demonstrate the performance of GIAO B3LYP, OPBE and xOPBE for prediction of 1H and 13C NMR chemical shifts in vacuum and solution in comparison with available experimental data.
Źródło:
Wiadomości Chemiczne; 2020, 74, 9-10; 609-627
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Crystal structure and spectroscopic properties of 4-acetaminopyridine and its protonated form
Autorzy:
Koleva, B.B.
Nikolova, R.
Tchapkanov, A.
Kolev, T.
Mayer-Figge, H.
Spiteller, M.
Sheldrick, W.S.
Powiązania:
https://bibliotekanauki.pl/articles/778733.pdf
Data publikacji:
2009
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
4-acetyloaminopirydyna
struktura kryształów
spektroskopia IR
spektroskopia UV
4-acetaminopyridine
protonated form
crystal structure
solid-state linear polarized IR spectroscopy
UV spectroscopy
quantum chemical calculations
1H and 13C NMR
ESI-MS
TGA and DSC
Opis:
4-Acetaminopyridine dihydrate and its protonated form, stabilized as the hydrochloride salt have been synthesized and spectroscopic elucidated in solution and in the solid-state by means of the inear-polarized solid state IR-spectroscopy (IR-LD), UV-spectroscopy, TGA, DSC, and the positive and negative ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and the electronic spectra. The spectroscopic and theoretical data are compared with the structure of the first compound obtained by single crystal X-ray diffraction. The effect of Npy protonation on the optical and magnetic properties of a 4-acetaminopyridine is discussed.
Źródło:
Polish Journal of Chemical Technology; 2009, 11, 3; 35-40
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
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