Excited State Structural Changes of 10-Cyano-9-tert-butyl-anthracene (CTBA) in Polymer Matrices

Two main deactivation processes are suggested to be present in the electronic excited state of 10-cayano-9-tert-butyl-anthracene (CTBA): one leading to the Dewar strucure resulted from photochemical effect, similar to the case of 9-tert-butyl-anthracene (TBA), which is enhanced in solution, and another leads to a more planar structure leading to a Charge Transfer (CT) state and is enhanced in polymers. The presence of donor (tert-butyl group) and an acceptor (cyano group) along the line of 9,10 positions in CTBA confirm our hypothesis of CT state. Our suggestions were supported by steady state and time resolved fluorescence spectra results.     

A novel oxido-vanadium(V) Schiff base complex: synthesis,spectral characterization,crystal structure,electrochemical evaluation,and biological activity

A new oxido-vanadium(V) complex, [VO(L)(PrOH)(OPr)] (L = [(3-methoxy-2oxidobenzylidene)benzohydrazidato], PrOH = propanol, OPr = propanolato) has been synthesized and characterized by means of elemental analysis, Fourier transform infrared (FTIR), proton nuclear magnetic resonance (¹HNMR), ultaviolet-visible (UV–Vis) spectroscopy, voltammetry and molar conductivity measurement. The structure of the complex has also determined using single crystal X-ray diffraction. The geometric structure around the V(V) ion has been found to be octahedral in which the positions around the central ion are occupied by ONO ligand donors, oxido groups, and oxygen atoms of coordinated propanol and propoxide group. Electrochemical behavior of this complex is also discussed in more details. In vitro antimicrobial effect of the title complex has investigated exhibiting significant activities against some Gram-positive (Staphylococcus aureus, Micrococcus luteus, Bacillus cereus, Eterococcus faecalis) and Gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli, Klebsiella sp, Pseudomonas sp) and fungus strain (Candida albicans).     

Fabrication,characterization and photoelectrochemical performance of chromium-sensitized titania nanotubes as efficient photoanodes for solar water splitting

Chromium-sensitized titanium dioxide nanotubes (CTNT) with high photocatalytic activity were prepared by a chemical bath deposition technique. The resulting films were characterized by SEM, EDX, and XRD. Results showed that the fabricated films have the ordered nanotubes with diameter of 90–140 nm, wall thickness of 20–50 nm, and tube lengths in the range of 24 μm. Diffuse reflectance spectra showed an increase in the visible absorption relative to bare titanium dioxide nanotubes (TNT). The photoelectrochemical performance was examined under light irradiation in 1 M NaOH electrolyte. Photoelectrochemical characterization shows that chromium sensitizing efficiently enhances the photocatalytic water splitting performance of CTNT composite. The sample (C3TNT) exhibited better photocatalytic activity than the TNT and CTNT fabricated using other chromium concentrations. This inexpensive photoanodes prepared free of noble metals showed enhanced high photocurrent density with good stability and is a highly promising photoanode for solar hydrogen production.     

Effect of pH and α-, β- and γ-cyclodextrin on the spectral properties of etoricoxib: spectroscopic and molecular dynamics study

The spectral properties of etoricoxib (ETR) at pH 2.0, 6.0 and 10.0 in the presence of cyclodextrins (CDs) were investigated. The absorption spectrum of ETR in acidic medium exhibited two bands centered at 236 and 273 nm, while in basic medium it exhibited two bands centered at 236 and 285 nm. No change in the spectrum was observed in the presence of CDs. The fluorescence emission spectra of ETR in acidic and basic media exhibited one band at 380 nm and another one at 484 nm. The emission band at 484 nm was enhanced when ETR was complexed with β-CD and γ-CD at pH 2.0, 6.0 and 10.0, while the band at 380 nm was enhanced selectively when ETR was complexed with α-CD at pH 2.0. Molecular dynamics simulations computations revealed that at pH 2.0, the sulfonyl moiety of H₂ETR²⁺ is preferentially included within the α-CD cavity, which is believed to cause the enhancement of the band at 380 nm. Moreover, at pH 6.0 and 10.0, the enhancement of the band at 484 nm was related to the inclusion of the chloropyridinyl and methylpyridinyl groups of the bipyridine moiety of HETR⁺ and ETR within β-CD and γ-CD cavities. Benesi–Hildebrand analysis showed that the ETR/β-CD complex adopts a 1:1 stoichiometry with association constant of K ₁₁?=?64.8 at pH 2.0, K ₁₁?=?105.4 at pH 6.0 and K ₁₁?=?520.5 at pH 10.0.     

A dynamic unreliability assessment and optimal maintenance strategies for multistate weighted k‐out‐of‐n:F systems

In this paper, a dynamic evaluation of the multistate weighted k‐out‐of‐n:F system is presented in an unreliability viewpoint. The expected failure cost of components is used as an unreliability index. Using failure cost provides an opportunity to employ financial concepts in system unreliability estimation. Hence, system unreliability and system cost can be compared easily in order to making decision. The components' probabilities are computed over time to model the dynamic behavior of the system. The whole system has been assessed by recursive algorithm approach. As a result, a bi‐objective optimization model can be developed to find optimal decisions on maintenance strategies. Finally, the application of the proposed model is investigated via a transportation system case. Matlab programming is developed for the case, and genetic algorithm is used to solve the optimization model. Copyright © 2016 John Wiley & Sons, Ltd.     

Self-affine and ARX-models zonation of well logging data

Zonation of time series into models which their parameters are piecewise constant are important and well-studied problems. Geophysical well logging data often show a complex pattern due to their multifractal nature. In a multifractal system, any pieces of it are established by a distinct exponent that can characterize them. This feature has the capability to cluster them. Self-affine zonation by Auto Regressive model with exogenous inputs (ARX) is a new approach which places well logging segments in the clusters which are more self-affine against the other clusters. This approach was performed and compared with a conventional ARX zonation in the well logging data of three different oilfields in southern parts of Iran. The results showed a good accuracy for detecting homogeneous lithological segments and led to a precise interpretation process to update the reservoir architecture.     

The effect of soapstock on the cement raw mix grindability

The aim of this work is to investigate the possibility of using industrial wastes as new grinding aids in cement industry. Two samples of Soapstock from different oils were used (Sunflower Oil (SO), Corn Oil (CO)). For this purpose, one reference sample was produced without using any admixture and another one using reference grinding aids (Triethanolamine TEA).The raw mixes were characterized via differential scanning calorimetry (DSC), FT-IR technique, chemical analysis by X-ray florecence (XRF), X-ray powder diffraction (XRD), and mineral composition by Bouge equation and determination of free calcium oxide (CaO_f) for clinker. Grindability was determined according to PSD and resides on sieve 90 μm.In all cases the addition of grinding aids resulted in the improvement of grindability (fact that was attributed to the additive ability not only to reduce resistance to combination, but also to prevent agglomeration and powder coatings of ball and mill), and the clinker produced by this admixture was not effective.     

The modes of complexation of benzimidazole with aqueous β-cyclodextrin explored by phase solubility, potentiometric titration, 1H-NMR and molecular modeling studies

The results of rigorous modeling of phase solubility diagrams, pH solubility profiles and potentiometric titrations revealed the following for benzimidazole (BZ) and BZ/β-CD complexation in aqueous solution: (a) the pK _a value of BZ estimated at 5.66 ± 0.08 was reduced to 5.33 ± 0.06 in the presence of 15 mM β-CD at 25 °C, thus indicating inclusion complex formation; (b) BZ forms soluble 1:1 and 2:1 BZ/β-CD complexes with complex formation constants K ₁₁ = 104 ± 8 M⁻¹ and K ₂₁ = 16 ± 6 M⁻¹; (c) protonated BZ forms only 1:1 complex with K ₁₁ = 42 ± 12 M⁻¹; (d) ¹H-NMR studies in D₂O showed significant upfield chemical shift displacements for inner cavity β-CD protons indicating inclusion complex formation, while (e) Molecular modeling of BZ-β-CD interactions in water clearly indicated complete inclusion of one BZ molecule into the β-CD cavity.     

On extended fundamental classes over a finite field

A partition over a finite field is defined which is an extension of the partition defined previously to minimize the number of the fundamental sets required to carry out the additions over the field. Solutions of some trinomial polynomial equations over finite field will be discussed.     

Synthesis,Identification, Computer-Aided Docking Studies,and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents

2-azido-1H-benzo[d]imidazole derivatives 1a,b were reacted with a β-ketoester such as acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a,b. The latter acted as a key molecule for the synthesis of new carbazone derivatives 4a,b that were submitted to react with 2-oxo-N-phenyl-2-(phenylamino)acetohydrazonoyl chloride to obtain the target thiadiazole derivatives 6a,b. The structures of the newly synthesized compounds were inferred from correct spectral and microanalytical data. Moreover, the newly prepared compounds were subjected to molecular docking studies with DNA gyrase B and exhibited binding energy that extended from −9.8 to −6.4 kcal/mol, which confirmed their excellent potency. The compounds 6a,b were found to be with the minimum binding energy (−9.7 and −9.8 kcal/mol) as compared to the standard drug ciprofloxacin (−7.4 kcal/mol) against the target enzyme DNA gyrase B. In addition, the newly synthesized compounds were also examined and screened for their in vitro antimicrobial activity against pathogenic microorganisms Staphylococcus aureus, E. coli, Pseudomonas aeruginosa, Aspergillus niger, and Candida albicans. Among the newly synthesized molecules, significant antimicrobial activity against all the tested microorganisms was obtained for the compounds 6a,b. The in silico and in vitro findings showed that compounds 6a,b were the most active against bacterial strains, and could serve as potential antimicrobial agents.