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61.
Pariya Bazyari Masoumeh Tabatabaee Navid Nasirizadeh Michal Dušek Václav Eigner 《无机化学与普通化学杂志》2020,646(17):1444-1448
Reaction of 4-amino-5-methyl-1,2,4-triazol-3(2H)-thione (AMTT) and 4-amino-6-methyl-3-thio-3,4-dihydro-1,2,4-triazin-5(2H)-one (AMTTO) with 2-hydroxybenzaldehyde led to the synthesis of corresponding Schiff base ligands [(Z)-4-((2-hydroxybenzylidene)amino)-3-methyl-1H-1,2,4-triazole-5(4H)-thione ( L1 ) and (Z)-4-((2-hydroxybenzylidene)amino)-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one ( L2 )]. Treatment of synthesized Schiff base ligands with CuCl provided the complexes [Cu(L1)3Cl] ( 1 ) and [Cu(L2)2Cl] ( 2 ). Synthesized complexes were characterized by elemental analyses, IR spectroscopy and X-ray diffraction studies. Complex 1 consists of a metal ion coordinated with one chloride ion and three Schiff base ligands via sulfur atoms in a distorted tetrahedral environment, whereas 2 consists of a metal ion coordinated with one chloride ion and two sulfur atoms from two different Schiff base ligands in a trigonal planar arrangement. Crystal data for 1 at –153 °C revealed an orthorhombic space group Fdd2, a = 34.8088(7), b = 33.8156(8), c = 11.6142(2) Å, Z = 16, R1 = 0.0357; for 2 at –178 °C the symmetry was triclinic, space group P1 , a = 7.27520(10), b = 15.4620(2), c = 23.7985(4) Å, α = 72.1964(13), β = 86.5208(12), γ = 89.8597(11)°, Z = 4, R1 = 0.0359. 相似文献
62.
Yonatan Hamo Michal Lahav Milko E. van der Boom 《Angewandte Chemie (International ed. in English)》2020,59(7):2612-2617
We demonstrate controlled charge trapping and release, accompanied by multiple color changes in a metallo‐organic bilayer. The dual functionality of the metallo‐organic materials provides fundamental insight into the metal‐mediated electron transport pathways. The electrochemical processes are visualized by distinct, four color‐to‐color transitions: red, transparent, orange, and brown. The bilayer is composed of two elements: 1) a nanoscale gate consisting of a layer of well‐defined polypyridyl ruthenium complexes bound to a flexible transparent electrode, and 2) a charge storage layer consisting of isostructural iron complexes attached to the surface of the gate. This gate mediates or blocks electron transport in response to an applied voltage. The charge storage and release depend on the oxidation state of the layer of ruthenium complexes (=gate). Combining electrochemistry with optical data revealed mechanistic information: the brown coloration of the bilayer directly relates to the formation of intermediate ruthenium species, providing evidence for catalytic positive charge release mediated through the gate. 相似文献
63.
Valeria Mantella Michal Strach Kilian Frank James R. Pankhurst Dragos Stoian Chethana Gadiyar Bert Nickel Raffaella Buonsanti 《Angewandte Chemie (International ed. in English)》2020,59(28):11627-11633
The classical nucleation theory (CNT) is the most common theoretical framework used to explain particle formation. However, nucleation is a complex process with reaction pathways which are often not covered by the CNT. Herein, we study the formation mechanism of copper nanospheres using in situ X‐ray absorption and scattering measurements. We reveal that their nucleation involves coordination polymer lamellae as pre‐nucleation structures occupying a local minimum in the reaction energy landscape. Having learned this, we achieved a superior monodispersity for Cu nanospheres of different sizes. This report exemplifies the importance of developing a more realistic picture of the mechanism involved in the formation of inorganic nanoparticles to develop a rational approach to their synthesis. 相似文献
64.
Eslami Farnaz Pourayoubi Mehrdad Sabbaghi Fahimeh Dušek Michal Baniyaghoob Sahar Skořepová Eliška 《Crystallography Reports》2022,67(2):218-223
Crystallography Reports - For structures with a C2PO2 skeleton, a comparison of “single-and-half” phosphorus–oxygen bonds with single and double phosphorus–oxygen bonds is... 相似文献
65.
Banás P Otyepka M Jerábek P Petrek M Damborský J 《Journal of computer-aided molecular design》2006,20(6):375-383
1,2,3-Trichloropropane (TCP) is a highly toxic, recalcitrant byproduct of epichlorohydrin manufacture. Haloalkane dehalogenase (DhaA) from Rhodococcus sp. hydrolyses the carbon–halogen bond in various halogenated compounds including TCP, but with low efficiency (k
cat/K
m = 36 s-1 M-1). A Cys176Tyr-DhaA mutant with a threefold higher catalytic efficiency for TCP dehalogenation has been previously obtained by error-prone PCR. We have used molecular simulations and quantum mechanical calculations to elucidate the molecular mechanisms involved in the improved catalysis of the mutant, and enantioselectivity of DhaA toward TCP. The Cys176Tyr mutation modifies the protein access and export routes. Substitution of the Cys residue by the bulkier Tyr narrows the upper tunnel, making the second tunnel “slot” the preferred route. TCP can adopt two major orientations in the DhaA enzyme, in one of which the halide-stabilizing residue Asn41 forms a hydrogen bond with the terminal halogen atom of the TCP molecule, while in the other it bonds with the central halogen atom. The differences in these binding patterns explain the preferential formation of the (R)- over the (S)-enantiomer of 2,3-dichloropropane-1-ol in the reaction catalyzed by the enzyme. 相似文献
66.
A hybrid PDMS/glass microfluidic system for evaluation of the efficiency of photodynamic therapy is presented. 5-aminolevulinic acid (ALA) was used as a precursor of photosensitizer. The geometry of the microdevice presented in this paper enables to test different concentrations of the photosensitizer in a single assay. The viability of the A549 cells was determined 24 h after PDT procedure (irradiation with light which induced a photosensitizer accumulated in carcinoma cells, λ = 625 nm). The presented results confirmed the possibility to perform the photodynamic therapy process in vitro in microscale and the possibility to assess its effectiveness. Moreover, because two identical microstructures on a single chip were performed, the microchip can be used for examination simultaneously various cell lines (carcinoma and normal) or various photosensitizers. 相似文献
67.
Hamid?GoudarziafsharEmail author Majid?Rezaeivala Fayezeh?Khosravi Yunes?Abbasityula Somaieh?Yousefi Neslihan??zbek Václav?Eigner Michal?Du?ek 《Journal of the Iranian Chemical Society》2015,12(1):113-119
The ligand 1,2-dimorpholinoethane (DME) was used to prepare Zn(II) and Ni(II) complexes of the general formulation MLX2 (L = DME, X = Cl or NO3). Zinc(II) complex exhibits spectral properties indicative of a distorted tetrahedral geometry, with DME coordinating through two nitrogen atoms and two chlorides completing the tetrahedron. This is in contrast to the six-coordinated, distorted octahedral geometry exhibited by nickel(II) complex of DME when NO3 was used as counter ions. The X-ray diffraction confirms the structures of two complexes and shows that the ligand coordinates through two nitrogen atoms while the two ether linkages are not involved in complexation, which would have been the case if the morpholine rings were in the boat form. The ligand and related complexes have antibacterial activity against the five Gram-positive bacteria: Bacillus subtilis ATCC 6633, Staphylococcus aureus ATCC 6538, Bacillus cereus NRRL-B-3711, Enterococcus faecalis ATCC 29212 and Streptococcus pyogenes and also against the three Gram-negative bacteria: Escherichia coli ATCC 11230, Pseudomonas aeruginosa ATCC 15442 and Klebsiella pneumonia ATCC 70063. The results showed that in some cases the antibacterial activity of the complexes exceeded the one of sulfisoxazole used as a standard. 相似文献
68.
Cesur Ekiz Jozef Stre?ka Michal Jaš?ur 《Journal of magnetism and magnetic materials》2011,323(5):493-498
The ground-state and finite-temperature behavior of the mixed spin-1 and spin-1/2 Ising-Heisenberg model on the diamond-like decorated Bethe lattice is investigated within the framework of two rigorous methods: the decoration-iteration transformation and exact recursion relations. The model under consideration describes a hybrid classical-quantum system consisting of the Ising and Heisenberg spins, which interact among themselves either through the Ising or XXZ Heisenberg nearest-neighbor interaction. Both sublattice magnetizations of the Ising and Heisenberg spins are exactly calculated with the aim to examine phase diagrams, thermal variations of the total and sublattice magnetizations. The finite-temperature phase diagrams form continuous (second-order) phase transition lines only, which exhibit a small reentrant region if the diamond-like decorated Bethe lattice with a sufficiently high coordination number is considered. 相似文献
69.
Michal Demetrian 《International Journal of Theoretical Physics》2007,46(3):652-663
The vacuum decay in a de Sitter universe is studied for the class of effective inflaton potentials that curvature at the top
is less than as well as greater than a critical value determined previously. By comparing the actions of the Hawking - Moss
instanton and the Coleman - de Luccia instanton(s) the mode of vacuum decay is determined in this critical situation. 相似文献
70.
Michal Tencer 《Applied Surface Science》2006,252(23):8229-8234
For certain applications of galvanized steel protected with conversion coatings it is important that the surface is electrically conductive. This is especially important with mating surfaces for electromagnetic compatibility. This paper addresses electrical conductivity of chromate conversion coatings. A cross-matrix study using different zinc plating techniques by different labs showed that the main deciding factor is the type of zinc-plating bath used rather than the subsequent chromating process. Thus, chromated zinc plate electrodeposited from cyanide baths is non-conductive while that from alkaline (non-cyanide) and acid baths is conductive, even though the plate from all the bath types is conductive before conversion coating. The results correlate well with the microscopic structure of the surfaces as observed with scanning electron microscopy (SEM) and could be further corroborated and rationalized using EDX and Auger spectroscopies. 相似文献