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Search results for: atom
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Ranking of Heterogeneous Catalysts Metals by Their Greenness
PublicationCatalysis is very important process in industry and laboratory practice, especially from the point of green chemistry principles. However, eco-friendly character of heterogeneous catalysts, containing transition metal components has not been evaluated, yet. Therefore, we perform a comprehensive assessment of 18 heterogeneous metal catalysts (Pd, Pt, V, Co, Ni, Mo, Ru, Mn, Au, Cu, Cd, Zr, Fe, Rh, Ir, Sn, Zn, Ag) using multicriteria...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Copper(I) iodide ribbons coordinated with thiourea derivatives
PublicationTwo products of the reactions of CuI with 1-benzoyl-3-(4-bromophenyl)thiourea and with 1-benzoyl-3-(2-iodophenyl)thiourea have been obtained and characterized, namely poly[[[1-benzoyl-3-(4-bromophenyl)thiourea-κS]-µ3-iodidocopper(I)] acetone hemisolvate], {[CuI(C₁₄H₁₁BrN₂OS)]‧0.5C₃H₆O}ₙ, and poly-[µ₄-iodido-µ₃-iodido-[N-(benzo[d]thiazol-2-yl)benzamide-κN]dicopper(I)], [Cu₂I₂(C₁₄H₁₀N₂OS)]ₙ. Their structures, determined by single-crystal...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publication5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublicationA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublicationInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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Synteza i ocena biologiczna oligopeptydowych analogów akrydyny/akrydonu jako potencjalnych leków przeciwnowotworowych
PublicationNiniejsza praca doktorska obejmuje syntezę oraz testy aktywności biologicznej nowych analogów akrydyny/akrydonu z pochodnymi tuftsyny/retro-tuftsyny jako potencjalnych leków przeciwnowotworowych. Akrydyny należą do grupy policyklicznych związków heteroaromatycznych. Ich struktura chemiczna wywodzi się z trójpierścieniowego związku aromatycznego, będącego analogiem antracenu zawierającego atom azotu w pierścieniu B. Związki te powszechnie...
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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublicationIn this work, we report a new type of reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] (1) towards ketones (BDI* = 2,6-diisopropylphenyl-β-methyldiketiminate ligand). In the reaction of 1 with acetone, cyclopentanone or cyclohexanone, a ketone moiety is inserted into Ti–Pphosphanyl or Ti–Pphosphido bonds to form complexes with a new C–P–P moiety, providing [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2-C(Me)2O}] (2a), [(BDI*)Ti(Cl){η2-OC(Me)2P(SiMe3)-PiPr2}]...
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Progress in ATRP-derived materials for biomedical applications
PublicationThe continuing wave of technological breakthroughs and advances is critical for engineering well- defined materials, particularly biomaterials, with tailored microstructure and properties. Over the last few decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of precise polymeric materials with an unprecedented degree of control over mo lecular architecture. Atom transfer radical...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Theory and application of Near-infrared spectroscopy
PublicationIn recent years one can observe a significant increase in the requirements on quality control in all industrial sectors. The growing number of involved analyses makes the traditional, time consuming, requiring use of large quantities of reagents, thus expansive methods inconvenient especially for industrial applications. Fortunately, there is a very fast, cheap and not invasive analytical method that is increasingly used in qualitative...
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Group-9 Transition-Metal Suboxides Adopting the Filled-Ti2Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields
PublicationTi2Ni and the related η-carbide structure are known to exhibit various intriguing physical properties. The Ti2Ni structure with the cubic space group Fd3̅m is surprisingly complex, consisting of a unit cell with 96 metal atoms. The related η-carbide compounds correspond to a filled version of the Ti2Ni structure. Here, we report on the structure and superconductivity in the η-carbide-type suboxides Ti4M2O with M = Co, Rh, and Ir....
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Substancje groźne, niebezpieczne i pożyteczne. Tom 2. Związki organiczne
PublicationStreszczenie W drugim tomie prezentowanej książki przedstawione zostały informacje nt. związków organicznych, ich występowania, otrzymywania, właściwości oraz zagrożeń jakie one stwarzają, a także korzyści, jakich dostarczają. Do związków organicznych zaliczane są te substancje, które zawierają atom lub atomy węgla, z pewnymi wyjątkami (szczegóły w książce). Szacunkowo, liczba znanych związków organicznych sięga kilkudziesięciu...
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Medium-sized cyclic bis(anisylphosphonothioyl)- disulfanes and their corresponding cyclic sulfane-structures and most characteristic reactions
PublicationCyclic 8-, 9-, 10-, and 12-membered bis(anisylphosphonothioyl)disulfanes were synthesized. Next, structurally related 7 to 9-membered cis and trans sulfanes were isolated as a result of sulfur atom extrusion from the parent cyclic disulfanes. The results of the desulfurization of the disulfanes were compared to the results obtained for desulfurization of the respective bis(anisylphosphodithioates). Cyclic disulfanes predominantly...
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Differential cross section minima in elastic scattering of electrons fromzinc
PublicationZostały obliczone położenia minimów różniczkowych przekrojów czynnych na sprężyste rozpraszanie elektronów na atomach cynku. Metoda obliczeniowa oparta jest na równaniach relatywistycznej mechaniki kwantowej. Wyniki obliczeń zostały porównane z ostatnimi danymi doświadczalnymi grupy z Uniwersytetu Belgradzkiego.
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Zdolni z Pomorza 2020/21 - O kompleksach słów kilka…
e-Learning CoursesKompleksy towarzyszą każdemu z nas – nawet osobom najbardziej pogodnym. Mamy je we krwi. Dzięki związkom kompleksowym życie (jakie znamy) jest w ogóle możliwe… Związki kompleksowe to połączenia metali i ich jonów z ligandami (którymi mogą być organiczne lub nieorganiczne cząsteczki lub jony) poprzez wiązania koordynacyjne. Wiązania takie powstają gdy wolna para elektronowa liganda jest uwspólniana z centrum metalicznym – atom metalu...
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Analiza strukturalna silanotiolanów : wpływ centrów kwasowych na zmiany w układzie wiązań SI-O-C oraz SI-S grupy sialkoksysilanotiolanowej w ciele stałym / J. Chojnacki.
PublicationW pracy przedstawiono wyniki badań strukturalnych silanotiolanów metali. Wyniki pochodzące z rentgenowskiej analizy strukturalnej zostały zinterpretowane w oparciu o rezultaty obliczeń kwantowo-mechanicznych. Wyznaczono 46 nowych struktur rentgenowskich silanotiolanów i przeanalizowano je łącznie z wynikami badań strukturalnych innych autorów. Zebrano i usystematyzowano wyniki rentgenowskiej analizy strukturalnej dla wszystkich...
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Laboratorium Nanomateriałów CZT
LaboratoriesBadanie właściwość powierzchni z wykorzystaniem mikroskopu sił atomowych