Bent-shaped mesogenic oxadiazoles and thiadiazoles with terminal methyl group

Rod-shaped 4-methylbenzoic acid-N′-(4′-n-alkoxybenzoyl) hydrazide (series I) have been synthesized by the Schotten–Baumann reaction of 4-methylbenzhydrazide with 4-n-alkoxy benzoyl chloride using dry pyridine, as a solvent. The series I compounds have been cyclized to bent-shaped mesogenic 2-(4′-methylphenyl)-5-(4″-n-alkoxyphenyl)-1,3,4-oxadiazoles (series II) and 2-(4′-methylphenyl)-5-(4″-n-alkoxyphenyl)-1,3,4-thiadiazole (series III) using POCl₃ and Lawesson's reagent, respectively. The synthesized compounds are characterized by the combination of elemental analysis and standard spectroscopic methods. In series II, lower and middle members are non-mesogenic. n-Dodecyloxy to n-hexadecyloxy derivatives exhibit enantiotropic nematic mesophase. In series III, all the compounds synthesized exhibit enantiotropic nematic mesophase. n-Tetradecyloxy and n-hexadecyloxy derivatives also exhibit enantiotropic SmA mesophase. The mesomorphic properties of the series II and III used in this study are compared with each other and with other structurally related compound to evaluate the effect of different heterocyclic moieties as well as terminal substituents on mesomorphism.     

Ruthenium(II)-catalyzed synthesis of 2-arylbenzimidazole and 2-arylbenzothiazole in water

Transition Metal Chemistry - Benzimidazoles/benzothiazoles are heterocyclic compounds which contain a five membered heteroatom and a benzene ring. They constitute a crucial structural unit of...     

Effect of surface roughness on multilayer film growth

NbC/Si multilayers grown on silicon substrates of different roughness have been used to study the influence of surface quality on growth characteristics. Surface morphology of substrate and multilayer film are characterized by topographic measurements using atomic force microscopy (AFM) technique and power spectral density analysis (PSD). Grazing incidence x-ray reflectivity (GIXR) technique in combination with PSD analysis reveals a growth characteristic of multilayer film on substrates of different roughness. It is revealed that the stochastic growth of NbC on rough substrate leads to formation of clusters of varying size depending on initial substrate roughness. Details of growth characteristic are discussed.     

Synthesis,Biological Evaluation,and Molecular Docking Studies of Some N‐thiazolyl Hydrazones and Indenopyrazolones

Two new series of N‐thiazolyl hydrazones ( 3a – h ) and indenopyrazolones ( 4a – h ) were synthesized by the reaction of various 2‐acyl‐(1H)‐indene‐1,3(2H)‐diones, thiosemicarbazide, and phenacyl bromide/substituted phenacyl bromides. The in vitro antimicrobial activity of these synthesized compounds was assayed against four bacteria, namely, Bacillus subtilis, Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa, and two fungi, namely, Candida albicans and Aspergillus niger, by employing serial dilution method. Ciprofloxacin and fluconazole were used as antibacterial and antifungal reference drugs, respectively. Results of antimicrobial assay showed that the tested compounds have broad range of activity. The compounds 3h and 4a against C. albicans displayed more potency than fluconazole whereas 3b and 3c against B. subtilis showed activity comparable with ciprofloxacin. The synthesized indenopyrazolones ( 4a – h ) were evaluated for their in vitro antioxidant activity by 2,2‐diphenyl‐1‐picrylhydrazyl radical scavenging assay using ascorbic acid as reference. Compound 4b exhibited the highest 2,2‐diphenyl‐1‐picrylhydrazyl radical scavenging with IC₅₀ value 33.14 μg/mL. The observed results of antimicrobial activity were supported by molecular docking study performed to understand the binding interaction of hydrazones ( 3a – h ) and indenopyrazolones ( 4a – h ) with lanosterol 14α‐demethylase.     

Influence of the core‐hole effect on optical properties of magnesium oxide (MgO) near the Mg L‐edge region

The influence of the core‐hole effect on optical properties of magnesium oxide (MgO) is established through experimental determination of optical constants and first‐principles density functional theory studies. Optical constants (δ and β) of MgO thin film are measured in the spectral region 40–300 eV using reflectance spectroscopy techniques at the Indus‐1 synchrotron radiation source. The obtained optical constants show strong core exciton features near the Mg L‐edge region, causing significant mismatch with Henke's tabulated values. On comparing the experimentally obtained optical constants with Henke's tabulated values, an edge shift of ～3.0 eV is also observed. Distinct evidence of effects of core exciton on optical constants (δ and β) in the near Mg L‐edge absorption spectra are confirmed through first‐principles simulations.     

Study of SHI-induced ion beam mixing in Y3+: YIG employing X-ray diffraction and Mössbauer spectroscopy

The consequences of swift heavy ion (SHI) irradiation (Li^3?+?, 50 MeV, fluence =?5 × 10¹³ ions/cm²) on the structural and microscopic magnetic properties of Y^3?+?-substituted yttrium iron garnet (Y_3?+?x Fe_5???x O₁₂, x = 0.0, 0.2 and 0.4) have been studied at 300 K. It is found that an additional YFeO₃-phase observed along with bcc garnet phase, is completely removed for x = 0.2 composition while its percentage formation considerably reduces for x = 0.4 composition after irradiation. Similar effect has been observed for specimens sintered at 1,500°C. The SHI-induced ion beam mixing has been revealed through X-ray diffraction and Mössbauer spectroscopy.     

Permutation Polyhedra and Minimisation of the Variance of Completion Times on a Single Machine

We consider the problem of minimising variance of completion times when n-jobs are to be processed on a single machine. This problem is known as the CTV problem. The problem has been shown to be difficult. In this paper we consider the polytope P _n whose vertices are in one-to-one correspondence with the n! permutations of the processing times [p ₁, p ₂, ..., p _n]. Thus each vertex of P _n represents a sequence in which the n-jobs can be processed. We define a V-shaped local optimal solution to the CTV problem to be the V-shaped sequence of jobs corresponding to which the variance of completion times is smaller than for all the sequences adjacent to it on P _n. We show that this local solution dominates V-shaped feasible solutions of the order of 2 ^n–3 where 2 ^n–2 is the total number of V-shaped feasible solutions.Using adjacency structure an P _n, we develop a heuristic for the CTV problem which has a running time of low polynomial order, which is exact for n 10, and whose domination number is (2 ^n–3). In the end we mention two other classes of scheduling problems for which also ADJACENT provides solutions with the same domination number as for the CTV problem.     

An alternative givens ordering

Summary A new Givens ordering is shown, empirically and by an approximate theoretical analysis, to take appreciably fewer stages than the standard scheme. Sharper error bounds than Gentleman's ensue, and the scheme is better suited to parallel computation. Other schemes, less efficient but more easily analysed, are discussed. The effect of a possible limit in practice on the number of simultaneous computations is considered.     

Electrospray ionization-ion mobility spectrometry: a rapid analytical method for aqueous nitrate and nitrite analysis

This paper reports the first example of electrospray ionization (ESI) for the separation and detection of anions in aqueous solutions by ion mobility spectrometry (IMS). Standard solutions of arsenate, phosphate, sulfate, nitrate, nitrite, chloride, formate, and acetate were analyzed using ESI-IMS and distinct peak patterns and reduced mobility constants (K(0)) were observed for respective anions. Real world water samples were analyzed for nitrate and nitrite to determine the feasibility of using ESI-IMS as a rapid analytical method for monitoring nitrate and nitrite in water systems. The data showed satisfactory correlation between the measured value ([similar]0.16 ppm) and the reported maximum nitrate-nitrogen concentration (0.2 ppm) found in a local drinking water system. For on-site measurement applications, direct sample introduction and air as an alternate drift gas to nitrogen were evaluated. The identities of the nitrite and nitrate mobility peaks were verified by comparison of reduced mobility constants with mass identified nitrate and nitrite ions reported in literature. In the mixing ratio, a linear dynamic range of 3 orders of magnitude and instrument detection limits of 10 ppb for nitrate and 40 ppb for nitrite were obtained. The calibration curves showed r(2) value of 0.98 and slope of 0.06 for nitrate and r(2) value of 0.99 and slope of 0.11 for nitrite.     

Analytical solution of attitude motion for spacecraft with a slewing appendage

This paper investigates pitch motion and in orbital plane elastic vibration of a spacecraft with a flexible beam type appendage undergoing prescribed slew maneuver. The governing equations are transformed into a standard quasi-linear form, and then solved by Butenin's variation of parameters approach. Validity of the analytical solutions is assessed over a range of system parameters and initial conditions by comparing them with the results of numerical integration. The results show that they are very good approximations and provide extensive insight into the dynamical response of the system.