Spectral properties of Eu(III) compound with antibacterial agent ciprofloxacin (cfqH). Crystal structure of [Eu(cfqH)(cfq)(H2O)4]Cl2 · 4.55H2O

A novel europium complex of fluoroquinolone ciprofloxacin (cfqH) with formula [Eu(cfqH)(cfq)(H₂O)₄]Cl₂ · 4.55H₂O (1) was synthesized and its crystal structure determined by X-ray crystallography. The coordination number of europium is eight and in this structure two bidentate, O,O-bonded quinolone molecules and four aqua ligands are coordinated to the metal. One molecule of quinolone is anionic whereas the other is zwitterionic. Additionally, two chloride ions are also present in the structure to compensate the charge of the europium(III) whilst disordered solvent water molecules too are present. The spectral properties (IR, Raman, luminescence) of compound 1 were studied. Analysis of the Stark structure of the luminescence spectra was carried out and the scheme of the electronically excited states and photophysical processes of compound 1 was arranged. The spectral properties show that europium–ciprofloxacin complexes could be suitable for various applications based on their solution-state stability as measured by ¹H and ¹⁹F NMR.     

A novel copper(II) complex with 1,10‐phenanthroline and ciprofloxacin

The X‐ray structure analysis of the title compound, chloro[1‐cyclopropyl‐6‐fluoro‐1,4‐dihydro‐4‐oxo‐7‐(piperazin‐4‐ium‐1‐yl)‐3‐quinolinecarboxylate‐κ²O³,O⁴](1,10‐phenanthroline‐κ²N,N′)copper chloride dihydrate, [CuCl(C₁₇H₁₈FN₃O₃)(C₁₂H₈N₂)]Cl·2H₂O or [CuCl(cfH)(phen)]Cl·2H₂O, where cfH is 1‐cyclopropyl‐6‐fluoro‐1,4‐dihydro‐4‐oxo‐7‐(piperazin‐4‐ium‐1‐yl)‐3‐quinolinecarboxylate and phen is 1,10‐phenanthroline, shows that the geometry around the Cu ion is a slightly distorted square pyramid. Two O atoms of the carbonyl and carboxyl groups of ciprofloxacin and two N atoms of 1,10‐phenanthroline are coordinated to the metal centre in the equatorial plane, and a Cl⁻ ion is coordinated at the apical position. Extensive intermolecular hydrogen bonding produces a supramolecular structure that consists of alternating six‐ and 12‐membered rings.     

Towards Identification of Essential Structural Elements of Organoruthenium(II)-Pyrithionato Complexes for Anticancer Activity

An organoruthenium(II) complex with pyrithione (2-mercaptopyridine N-oxide) 1 a has previously been identified by our group as a compound with promising anticancer potential without cytotoxicity towards non-cancerous cells. To expand the rather limited research on compounds of this type, an array of novel chlorido and 1,3,5-triaza-7-phosphaadamantane (pta) organoruthenium(II) complexes with methyl-substituted pyrithiones has been prepared. After thorough investigation of the aqueous stability of these complexes, their modes of action have been elucidated at the cellular level. Minor structural alterations in the ruthenium-pyrithionato compounds resulted in fine-tuning of their cytotoxicities. The best performing compounds, 1 b and 2 b , with a chlorido or pta ligand bound to ruthenium, respectively, and a methyl group at the 3-position of the pyrithione scaffold, have been further investigated. Both compounds trigger early apoptosis, induce the generation of reactive oxygen species and G1 arrest in A549 cancer cells, and show no strong interaction with DNA. However, only 1 b also inhibits thioredoxin reductase. Wound healing assays and mitochondrial function evaluation have revealed differences between these two compounds at the cellular level.     

Composites of polystyrene and surface modified cellulose nanocrystals prepared by melt processing

Cellulose - Cellulose nanocrystals (CNCs) were surface modified with benzoic acid anhydride (BzAnh) at room temperature in 48-h reaction time. FTIR spectroscopy confirmed the high degree of...     

Synthesis,characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard’s T reagent

The chloro (1) and isocyanato (2) Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard’s T reagent) (HLCl) have been synthesized and characterized by elemental analysis, IR, and NMR spectroscopy. The crystal structure of chloro Cd(II) complex (1) was determined. In 1 and 2, coordination surrounding of Cd(II) consists of deprotonated hydrazone ligand coordinated through NNO-donor atoms and two monodentates at the rest of the coordination places. Quantum chemical calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N–Cd–N coordination of OCN^? is the most stable. The investigated Cd(II) complexes showed lower activity than standard antimicrobial drugs.     

Spatial characterization of the numerically simulated vorticity fields of a flow in a flume

The topology of large scale structures in a turbulent boundary layer is investigated numerically. Spatial characteristics of the large scale structure are presented through an original method, proper orthogonal decomposition (POD) of the three-dimensional vorticity fields. The DNS results, obtained by Tiselj et al. [23] for a fully developed turbulent flow in a flume, are used in the present work to analyze coherent structures with the proposed methodology. In contrast to the reconstruction methods that use instantaneous flow quantities, this approach utilizes the whole dataset of the numerical simulation. The analysis uses one thousand 3D vorticity fields from 50000 time steps of the simulation for the Reynolds number of 2600 (the turbulent Reynolds number Re^*=171). The computational domain is 2146×171×537 wall units and the grid resolution is 128×65×72 points (in streamwise, wall-normal and spanwise directions, respectively). Experimental results obtained by using particle image velocimetry (PIV) in a fully developed turbulent boundary layer in a flume, which were analyzed with the same statistical characterization method, are in agreement with the DNS analysis: the dominant vortical structure appears to have a longitudinal streamwise orientation, an inclination angle of about 8°, streamwise length of several hundred wall units, and a distance between the neighboring structures of about 100 wall units in the spanwise direction. PACS 47.27.Nz, 47.54+r     

On the role of the smallest scales of a passive scalar field in a near-wall turbulent flow

Role of the smallest diffusive scales of a passive scalar field in the near-wall turbulent flow was examined with pseudo-spectral numerical simulations. Temperature fields were analyzed at friction Reynolds number Re _τ=171 and at Prandtl numbers, Pr=1 and Pr=5.4. Results of direct numerical simulations (DNS) were compared with the under-resolved simulations where the velocity field was still resolved with the DNS accuracy, while a coarser grid was used to describe the temperature fields. Since the smallest temperature scales remained unresolved in these simulations, an appropriate spectral turbulent thermal diffusivity was applied to avoid pile-up at the higher wave numbers. In spite of coarser numerical grids, the temperature fields are still highly correlated with the DNS results, including instantaneous temperature fields. Results point to practically negligible role of the diffusive temperature scales on the macroscopic behavior of the turbulent heat transfer.