Publications

1,1,1-Trifluoro-4-(thiophen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one

The asymmetric unit of the diamine compound, C(18)H(14)F(3)N(2)O(2)S(2), consists of two mol-ecules; the C=C double bond has a Z configuration in the C(4)H(3)S-C=C-C(=O)-C segment. The -NH-CH(2)-CH(2)-NH chain adopts a twisted U-shape. The amino group is an intra-molecular hydrogen-bond donor to the carbonyl group; the intra-molecular hydrogen bond generates a six-membered ring. In both mol-ecules, the thienyl rings are disordered over two positions; the occupancies of the major components are 0.817 (4) and 0.778 (4) in one mol-ecule and 0.960 (4) and 0.665 (4) in the other. One of the trifluoro-methyl groups is disordered over two positions with the major component having 0.637 (8) occupancy.

4-(4-Methoxyphenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline-3-carbonitrile

In the mol-ecule of the title compound, C(21)H(16)N(2)O(2), the tetra-hydro-benzo[h]quinoline fused-ring system is buckled owing to the ethyl-ene -CH(2)CH(2)- fragment, the benzene ring and the pyridine ring being twisted by 19.7 (1)°. The 4-substituted aromatic ring is bent away from the pyridine ring by 50.3 (1)° in order to avoid crowding the cyanide substituent. In the crystal, two mol-ecules are linked by a pair of N-H⋯O hydrogen bonds to form a centrosymmetric dimer.

Physicochemical Properties of Amphiphilic Drug and Anionic Surfactant Mixtures: Experimental and Theoretical Approach

Herein, we have reported the mixed micelle formation of amphiphilic phenothiazine drug promethazine hydrochloride (PMT) and anionic surfactant sodium bis(2-ethylhexyl)sulfosuccinate (AOT) mixtures at different compositions and temperatures (288.15, 293.15, 298.15, 303.15, and 308.15 K). A conductometric method is used to evaluate the critical micelle concentration (CMC) of binary mixtures. An attractive interaction between PMT and AOT mixed systems was indicated by the experimental and ideal critical micelle concentration (CMC and CMCid) values. The micellar mole fraction of anionic surfactant (, , , and ) was evaluated by different proposed models, and they prove the greater contribution of AOT in mixed micelle and increase with the increase in AOT concentration. Activity coefficients (f 1 and f 2) calculated by all recommended models were found to be always less than unity, signifying nonideality in the mixed systems. Different thermodynamic parameters have also been evaluated using the respective CMC values as a function of temperature. values were always found to be negative for all the systems; however, for pure drug as well as PMT–AOT mixed systems is negative at lower temperatures and positive at higher temperatures. The values are positive at all temperatures but their magnitude is higher at T = 303.15 K and above.

Closely Interconnected Network of Molybdenum Phosphide Nanoparticles: A Highly Efficient Electrocatalyst for Generating Hydrogen from Water

A closely interconnected network of MoP nanoparticles (MoP-CA2) with rich nano-pores, large specific surface area, and high conductivity can function as a highly active non-noble metal catalyst for electrochemically generating hydrogen from acidic water. The network exhibits nearly 100% Faradaic efficiency and needs overpotentials of 125 and 200 mV to attain current densities of 10 and 100 mA cm(-2) , respectively. The catalytic activity is maintained for at least 24 h.

Modes of interaction and thermodynamic behavior of aggregation of CTAB + BSA mixtures in diols media: effects of diols composition and temperature

The micellization of cetyltrimethylammonium bromide (CTAB) and bovine serum albumin (BSA) mixture has been studied conductometrically in aq. solutions of different diols (1,2-propanediol (1,2-PrD), 2,3-butanediol (2,3-BD), and 1,5-pentanediol (1,5-PD)) media over the temperature range from 298.15 K to 323.15 K to gain insight into the mode and degree of interaction amongst the investigated constituents. The critical micelle concentration (cmc) values of the CTAB + BSA mixtures were attained initially low but enhanced with the rise in temperature in all the media studied. The values of the CTAB + BSA mixtures in the different diols media followed the order: cmc1,5−PD>cmc1,2−PrD>cmc2,3−BD. The degree of micelle ionization (α) increased with increasing carbon chain length of diols and temperature. The Gibbs free energy (ΔGm0) values associated with the micellization of the CTAB + BSA mixture were negative and revealed a lowering of the spontaneity of micellization with increasing carbon chain length of the diols. The enthalpy (ΔHm0) and entropy (ΔSm0) changes of micellization revealed that the micellization was exothermic and mainly an enthalpy-controlled process in aq.1,2-PrD and 2,3-BD media while the process being endothermic, and entropy controlled in the 1,5-PD medium. The contribution of the solvent to the thermodynamic parameters was assessed from free energy of transfer (ΔGm,t0), enthalpy of transfer (ΔHm,t0), and entropy of transfer (ΔSm,t0) values. The enthalpy–entropy compensation parameters were also studied and discussed with proper reasoning.

Formulation strategies for the photocatalytic H2 evolution and photodegradation using MoO3-based Z-scheme photocatalysts

CCDC 850632: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

5-[3-(2,5-Dimethoxyphenyl)prop-2-enylidene]-1,3-diethyl-2-thioxohexahydropyrimidine-4,6-dione

1,3-Diethyl-2-thio-barbituric acid reacts with 2,5-dimethoxy-benzaldehyde to form the title Knoevenagel product, C(19)H(22)N(2)O(4)S. In the compound, the two six-membered rings at either end of the three-membered -CHCHCH- chain are nearly coplanar with this fragment (r.m.s. deviation of the two six-membered rings and the three chain atoms = 0.08 Å).

CCDC 852136: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Investigation of Potential-Induced Degradation and Recovery in Perovskite Minimodules

Potential-induced degradation (PID) is a prevalent concern in current commercial photovoltaic technologies that impacts their reliability, with the mechanistic basis for PID being poorly understood. Here we investigate the PID mechanism in perovskite minimodules. Our findings reveal non-uniform degradation in both the photoluminescence intensity and spectral blue shift. Following 60-hour laboratory stress tests, device efficiency drastically decreases by 96%, and the shunt resistance decreases by 97%, accompanied by a significant quantity of Na+ ions (derived from the soda-lime glass) throughout the device structure, leading to a typical PID shunting effect. Interestingly, we observed a rapid recovery of device performance during room-temperature dark storage, in which Na+ ions located close to the glass substrate side rapidly migrate out of the device. Moreover, we also found that the Na+ ions do not appear to diffuse through the grain boundaries but rather their neighboring area and grain interiors, judging by microscopic conductivity mappings. To the best of our knowledge, this study represents the first investigation of PID in large-area perovskite technology that provides insights into the PID mechanisms. And these deeper understandings should contribute to the standardization of PID stressing protocols and ultimately aid in mitigating PID in future perovskite-based applications.

High-Efficiency Electrochemical Hydrogen Evolution Catalyzed by Tungsten Phosphide Submicroparticles

The development of high-efficiency non-noble-metal hydrogen evolution reaction (HER) electrocatalysts operating at all pH values is highly desired but still remains a challenge. In this letter, we report on developing tungsten phosphide submicroparticles as a high-efficiency HER catalyst with high durability for electrochemical hydrogen generation in acidic water. This catalyst shows a low onset overpotential of 54 mV, a Tafel slope of 57 mV/dec, an exchange current density of 0.017 mA/cm2, and nearly 100% Faradaic efficiency. It needs overpotentials of 115 and 161 mV to afford current densities of 2 and 10 mA/cm2, respectively. Moreover, this catalyst is also good in activity and durability under neutral and basic conditions.

(<i>E</i>)-2-Methyl-5-(thiophen-2-ylmethylidene)cyclopentan-1-one

The exocyclic C=C double-bond in the title compound, C(11)H(12)OS, has an E configuration. The methyl-bearing C atom in the cyclo-pentane ring is disordered over two positions with a site-occupation factor of 0.899 (8) for the major occupied site.

Hg²⁺Sensor Development Based on (<i>E</i>)-<i>N</i>′-Nitrobenzylidene-Benzenesulfonohydrazide (NBBSH) Derivatives Fabricated on a Glassy Carbon Electrode with a Nafion Matrix

Three novel derivatives of (<i>E</i>)-<i>N</i>'-nitrobenzylidene-benzenesulfonohydrazide (NBBSH) were synthesized by a condensation method from nitrobenzaldehyde and benzenesulfonylhydrazine reactants in low to moderate yields, which crystallized in methanol, acetone, ethyl acetate, and ethanol. NBBSH derivatives were totally characterized using various spectroscopic techniques, such as Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, proton nuclear magnetic resonance spectroscopy (¹H NMR), and carbon-13 nuclear magnetic resonance (¹³C NMR) spectroscopy. The molecular structure of the NBBSH derivates was confirmed by the single crystal X-ray diffraction method and used for potential detection of a selective heavy metal ion, mercury (Hg²⁺), by a reliable <i>I</i>-<i>V</i> method. A thin coating of NBBSH derivatives was deposited on a glassy carbon electrode (surface area = 0.0316 cm²) with a binder (nafion) coating to modify a sensitive and selective Hg²⁺ sensor with a short response time in phosphate buffer. The modified cationic sensor exhibited enhanced chemical performances, such as higher sensitivity, linear dynamic range, limit of detection (LOD), reproducibility, and long-term stability toward Hg²⁺. The calibration curve was found to be linear over a wide range of Hg²⁺ concentrations (100.0 pM-100.0 mM). The sensitivity and LOD were considered to be ∼949.0 pA μM^-1cm^-2 and 10.0 ± 1.0 pM (S/N = 3), respectively. The sensor was applied to the selective measurement of Hg²⁺ in spiked water samples to give acceptable and satisfactory results.

Three-dimensional interconnected network of nanoporous CoP nanowires as an efficient hydrogen evolution cathode

For the first time we demonstrate the topotactic synthesis of a three-dimensional (3D) interconnected network of nanoporous CoP nanowires directly on a Ti substrate (np-CoP NWs/Ti) via low-temperature phosphidation of a Co2(OH)2(CO3)2/Ti precursor and its further use as a highly efficient hydrogen evolution cathode.

Complexation and oxidation of Flutamide with Fe 3+ and 1,10-phenanthroline: Few analytical applications

A simple and sensitive spectrophotometric method has been proposed for the determination of flutamide (FLD). The method is based on its complexation and oxidation of FLD by Fe3+ and 1,10-phenanthroline. Two sets of condition were established. In the first set only FLD reacted with Fe3+ ion, while in the second one FLD was oxidized by Fe3+ in the presence of 1,10-phenanthroline. The complexation and oxidation methods were monitored spectrophotometrically. All variables affecting the development of the color were investigated and the conditions obeying Beer’s law were optimized. Plots of absorbance against concentration in both methods were rectilinear over the ranges 0.5–10 and 0.5–1.5 μg mL−1, with mean recoveries of 99.51 and 99.83 for methods A and B respectively. The limits of detection for procedures 1 and 2 are 0.332 and 0.726 μg mL−1 1, respectively. Both the methods were successfully applied for the determination of the FLD in its dosage form.

Zn(Ii) and Cu(Ii) Tetrakis(Diarylamine)Phthalocyanines as Hole-Transporting Materials for Perovskite Solar Cells

Study of the interactions in dicationic gemini–anionic conventional mixed surfactant systems in the viewpoint of regular solution theory

2,7-Dimethyl-1,3-thiazolo[4,5-<i>d</i>]pyridazin-4(5<i>H</i>)-one

The nine-membered fused-ring system of the title pyridazine derivative, C(7)H(7)N(3)OS, is almost planar (r.m.s. deviation 0.012 Å). In the crystal, the amino H atom forms a hydrogen bond to the ketonic O atom of a neighboring mol-ecule to generate a centrosymmetric dimer.