FTIR spectroscopic and quantum chemical studies on hydantoin

In this study the geometry optimization of monomeric and dimeric forms (D1, D2, and D3) of hydantoin molecule were done using DFT method employing 6?C31++G(d, p) basis set. Harmonic and anharmonic wavenumbers and infrared intensities were computed at the same theory level. Experimental IR spectrum was recorded in the region 400?C4000 cm^?1. It has also been characterized by 1H and 13C NMR spectrum. The hydrogen bond (HB) interaction of hydantoin was analyzed via dimers of hydantoin. Detailed vibrational wavenumber shifts and all vibrational mode analyses were reported. Total energy distributions (TED, %) calculations were done to characterize the fundamentals.     

Simultaneous spectrophotometric and liquid chromatographic determination of dextromethorphan hydrobromide,phenylephrine hydrochloride,and carbinoxamine maleate in pharmaceutical preparations

Simultaneous determination of dextromethorphan hydrobromide (DEX), phenylephrine hydrochloride (PHEN), and carbinoxamine maleate (CAR) in pharmaceutical preparations was performed by using liquid chromatograpy (LC) and spectrophotometry. In LC, the separation was achieved on a C18 column and the optimal mobile phase for satisfactory separation in a gradient elution program was found to be acetonitrile-sodium perchlorate solution (5: 95, v/v) initially, then a linear gradient up to 60% acetonitrile in 8 min. In spectrophotometric method, a chemometric technique, principal component regression (PCR), was used. In the method, the absorbance data matrix corresponding to the concentration data matrix was obtained by the measurement of absorbances in their zero order spectra by Δλ = 1 nm in the 210–300 nm range. Then, the calibration was obtained by using this data matrix for the prediction of unknown concentrations of DEX, PHEN, and CAR in their ternary mixture. The methods proposed were validated and successfully applied to a pharmaceutical preparation, capsule, and the results were compared.     

Antitumor Activity of Some Novel 1,2,5-Thiadiazole Derivatives

Some novel thiourea,1,2,4-triazole, quinazoline, thieno[2,3-d]pyrimi-dine, and thiazolidine derivatives were synthesized to evaluate their antitumor activity. Compound (3f) is nearly as active as reference drug, (Doxorubicin) as positive control.     

Effect of electron irradiation on the crystalline structure of hgte and hgl-xcdxte thin films

The influence of 8 MeV electrons on the crystalline structure of HgTe and Hg1-xCdxTe thin films was studied. HgTe and Hg1-xCdxTe layers were obtained by thermal evaporation and condensation in vacuum on optically flat silica glass substrates heated at different temperatures.

One finds that the results of irradiation of HgTe and Hg_1-xCd_xTe thin films with 8 MeV electrons depend on the preparation conditions of the samples, and therefore on the level of perfection of the crystalline structure and the quantity of nonstoichiometric atoms.     

Synthesis of Novel Bithiophene-Substituted Heterocycles Bearing Carbonitrile Groups

Symmetrical and unsymmetrical bithiophene-substituted heterocycles bearing carbonitriles including imidazo[1,2-a]pyridine, benzimidazole, and pyridine derivatives have been synthesized via different synthetic protocols. The bithiophene bis-imidazo[1,2-a]pyridine derivatives 3a,b were achieved in three steps starting from 2-acetyl-5-bromothiophene. Suzuki coupling reaction of 2a with 5-formylthiophen-2-ylboronic acid forms the formyl derivative 5, which by condensation with 3,4-diaminobenzonitrile in the presence of sodium bisulfite furnishes the unsymmetrical bithiophene derivative6. The bis-benzimidazole derivative 8 was obtained via hexabutylditin-mediated homocoupling of 5-bromothiophene-2-carboxaldehyde, while the benzimidazole derivatives 12a,b were prepared via the formyl derivatives 11a,b, a product of Velsmier formylation reaction of 10a,b. Two synthetic protocols for the aryl/hetaryl-2,2′-bithiophene derivative 14 have also been presented. In addition, the guanyl hydrazones of bithiophenes, 16 and 17, were prepared from bis(tri-n-butylstannyl)-2,2′-bithiophene through a Stille coupling reaction followed by a condensation step.     

Ultra Moisturizing Anti-Wrinkle Lotion Enriched with Tocotrienols

A stable palm-based anti-wrinkle lotion enriched with tocotrienols was successfully prepared. The stability of the product was due to the presence of liquid crystalline structure in the emulsion system. It helps in bringing the active to the dermis layer. Functionality active ingredients such as tocotrienols and anti-wrinkle were added in the formulation. A commercial plant extract was used to strengthen the collagen seated at the dermis layer. The product was formulated to pH 5.5 which is suitable for the skin. The mean droplet size is 10.2 µm with a monomodal distribution pattern which prevents agglomeration. This will decrease Brownian motion, thus prolonging its stability. Long-term acute moisturizing tests show a significant increase of between 24% and 17% hydration for five and six weeks respectively. The efficacy testing on 12 subjects confirmed a reduction in natural fine wrinkles on faces during aging or premature aging at ?7.6%.     

Hydrogen production by steam reforming of glycerol over Ni/Ce/Cu hydroxyapatite-supported catalysts

Hydroxyapatite-supported Ni-Ce-Cu catalysts were synthesised and tested to study their potential for use in the steam reforming of glycerol to produce hydrogen. The catalysts were prepared by the deposition-precipitation method with variable nickel, cerium, and copper loadings. The performance of the catalysts was evaluated in terms of hydrogen yield at 600°C in a tubular fixed-bed microreactor. All catalysts were characterised by the BET surface area, XRD, TPR, TEM, and FE-SEM techniques. The reaction time was 240 min in a fixed-bed reactor at 600°C and atmospheric pressure with a water-to-glycerol feed molar ratio of 8: 1. It was found that the Ni-Ce-Cu (3 mass %-7.5 mass %-7.5 mass %) hydroxyapatite-supported catalyst afforded the highest hydrogen yield (57.5 %), with a glycerol conversion rate of 97.3 %. The results indicate that Ni/Ce/Cu/hydroxyapatite has great potential as a catalyst for hydrogen production by steam reforming of glycerol.     

Theoretical approach to the corrosion inhibition efficiency of some quinoxaline derivatives of steel in acid media using the DFT method

Corrosion inhibition efficiencies of 1,4-dihydroquinoxaline-2,3-dione (Q1) and 2-phenylthieno[2,3-b]quinoxaline (Q2) as corrosion inhibitors against the corrosion of steel surface in hydrochloric acid is studied by means of density functional approach B3LYP/6-31G calculations. Quantum chemical parameters such as highest occupied molecular orbital energy (E _HOMO), lowest unoccupied molecular orbital energy (E _LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (?N), the global electrophilicity ω, and the total energy were calculated. All calculations have been performed by considering density functional theory using the GAUSSIAN03W suite of programs.