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21.
Helicenophyrins: Expanded Carbaporphyrins Incorporating Aza[5]helicene and Heptacyclic S‐Shaped Aza[5]helicene Motifs 下载免费PDF全文
Dr. Bartosz Szyszko Monika Przewoźnik Dr. Michał J. Białek Dr. Agata Białońska Prof. Dr. Piotr J. Chmielewski Dr. Jakub Cichos Prof. Dr. Lechosław Latos‐Grażyński 《Angewandte Chemie (International ed. in English)》2018,57(15):4030-4034
Incorporation of phenanthrene into a hexaphyrin(1.1.1.1.1.0) frame resulted in intramolecular ring fusion, thus giving rise to chiral helicenophyrins. These molecules contain helicene and porphyrin features by incorporating either an aza[5]helicene or heptacyclic S‐shaped aza[5]helicene. 相似文献
22.
Mária Bubeníková Petra Ecorchard Lórant Szatmáry Ondřej Mrózek Petra Salačová Jakub Tolasz 《Journal of Radioanalytical and Nuclear Chemistry》2018,315(2):263-272
The simple method for preparation of nanocomposites of graphene oxide or carboxylated graphene oxide on polystyrene matrix and graphene oxide on PA66 matrix were developed and structures of nanocomposites were characterized by X-ray diffraction, infrared spectroscopy, Raman spectroscopy, high-resolution scanning electron microscopy, transmission electron microscopy and scanning transmission electron microscopy. The nanocomposites were investigated for radiostrontium removal from aqueous solutions. The Sr(II) sorption was dependent on pH and ionic strength at pH < 7. The Sr(II) equilibrium data were fitted by Freundlich and Langmuir models. The nanocomposites prepared were evaluated as suitable for the radiostrontium removal from contaminated wastewater. 相似文献
23.
Andrzej Bernasik Jakub Rysz Andrzej Budkowski Kazimierz Kowalski Jzef Camra Jerzy Jedliski 《Macromolecular rapid communications》2001,22(11):829-834
We describe the technique of dynamic secondary ion mass spectrometry developed to determine three‐dimensional phase domain structures of films of polymer blends. The polymers are composed of light elements or are labeled with deuterium or heavy elements. The applicability of this method to various polymer blends forming thin and ultrathin films with flat and undulated air/film interface is discussed. 相似文献
24.
Holmstrand H Mandalakis M Zencak Z Gustafsson O Andersson P 《Journal of chromatography. A》2006,1103(1):133-138
Chlorine isotope fractionation during preparative capillary gas chromatography (pcGC) was investigated using 1,1,1-trichloro-2,2-bis(p-chlorophenyl)ethane (DDT) as a model compound for semi-volatile organochlorine (OCl) molecules. Chlorine isotope analysis by thermal ionization mass spectrometry revealed no significant alteration of the chlorine isotope composition when the whole peaks were collected in pcGC (delta37Cl -3.2 per thousand versus -3.6 per thousand for the unprocessed DDT, +/-0.5 per thousand SD). However, distinct isotope fractionations were measured for the front (delta37Cl -5.1 per thousand) and tail (delta37Cl -1.8 per thousand) segments of partially collected samples. Isolation of individual OCls by pcGC enables accurate off-line chlorine isotope analysis, and thus facilitates the investigation of naturally occurring OCls. 相似文献
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Density functional theory has been applied to the study of various pathways and transition states for the configurational inversion of 1,1'-binaphthyl (1) and 1,1'-binaphthalene-2,2'-diol (2). The preferred pathway is found to be anti with centrosymmetric transition state. Whereas the reaction path of 1 goes downhill from transition to ground state, in the case of 2 it contains one unexpected local minimum. Very satisfactory agreement with available experimental values of activation Gibbs energies is achieved. 相似文献
27.
Jan Jakubík Alena Randáková Vladimír Doležal 《Journal of computer-aided molecular design》2013,27(6):525-538
Twelve homology models of the human M2 muscarinic receptor using different sets of templates have been designed using the Prime program or the modeller program and compared to crystallographic structure (PDB:3UON). The best models were obtained using single template of the closest published structure, the M3 muscarinic receptor (PDB:4DAJ). Adding more (structurally distant) templates led to worse models. Data document a key role of the template in homology modeling. The models differ substantially. The quality checks built into the programs do not correlate with the RMSDs to the crystallographic structure and cannot be used to select the best model. Re-docking of the antagonists present in crystallographic structure and relative binding energy estimation by calculating MM/GBSA in Prime and the binding energy function in YASARA suggested it could be possible to evaluate the quality of the orthosteric binding site based on the prediction of relative binding energies. Although estimation of relative binding energies distinguishes between relatively good and bad models it does not indicate the best one. On the other hand, visual inspection of the models for known features and knowledge-based analysis of the intramolecular interactions allows an experimenter to select overall best models manually. 相似文献
28.
Jakub Trawiński 《液相色谱法及相关技术杂志》2019,42(3-4):63-73
Photostability of an antidepressant agomelatine under the simulated solar radiation was studied. Quantitative and qualitative analysis of this process was performed with the use of UHPLC-DAD system coupled with a high resolution hybrid ESI-Q-TOF mass spectrometer. In contrast to the foregoing studies agomelatine turned out to be relatively photolabile compound. During the experiment six transformation products were formed, and their structures were elucidated on the basis of MS/MS fragmentation spectra. Four of these photoproducts were found to be a result of aromatic and aliphatic hydroxylation. Additionally, identified products were submitted to the in silico toxicity evaluation, which showed that some of them could be more mutagenic or toxic to rodents than the parent compound. 相似文献
29.
Marlena Pięta Jacek Kędzia Dorota Kowalczyk Jakub Wojciechowski Wojciech M. Wolf Tomasz Janecki 《Tetrahedron》2019,75(17):2495-2505
An efficient, versatile, enantioselective synthesis of 1,3-disubstituted and 1,3,6-trisubstituted 5-methylidenedihydrouracils applying Horner-Wadsworth Emmons methodology was developed. Starting 1,3-disubstituted 5-diethoxyphosphoryluracils were subjected to reduction of the double bond or addition of various Grignard reagents and obtained Horner-Wadsworth Emmons reagents were used for the olefination of formaldehyde. Enantioselective synthesis of 1,3,6-trisubstituted 5-methylidenedihydrouracils was accomplished by introducing (R,R)- or (S,S)-di(1-phenylethylamino)phosphoryl groups as chiral auxiliary. Additions of Grignard reagents in the presence of these groups were highly and complimentary diastereoselective (de?~?80%). Further separation of the diastereomeric mixtures by column chromatography enabled synthesis of (R)- and (S)-1,3,6-trisubstituted-5-methylidenedihydrouracils with ee?≥?98%. Furthermore, absolute configuration of the adducts and final products was established using single crystal X-ray analysis. Stereochemical course of the addition reactions is also discussed. 相似文献
30.