Ab initio quantum chemical investigation of the ground and excited states of salicylic acid dimer

The structure and stability of different forms of salicylic acid dimer have been examined by Hartree-Fock and density functional theoretic calculations using 6-31G(d,p) and 6-311++g(d,p) basis sets. Vertical excitation energies for the monomer as well as the dimer have been computed using the time-dependent density functional theory using 6-311++G(d,p) basis set. The predicted absorption maxima for the first excited singlet state of salicylic acid monomer and the dimer of the primary form are in reasonable agreement with the experimental result. There is a slight red shift (approximately 6 nm) in the absorption maximum in going from the monomer to the dimer, in accord with the experimental observation. Configuration-interaction calculations including single excitation have been carried out to map the potential-energy profile for the intra- as well as the intermolecular proton transfer in different forms of the dimer. The barrier for proton transfer in the ground state as well as the excited states makes it clear that most of the processes take place in the primary form and largely by intramolecular proton transfer.     

Stability indicating high-performance thin-layer chromatographic determination of gatifloxacin as bulk drug and from polymeric nanoparticles

A simple, sensitive, selective, precise and stability indicating high-performance thin-layer chromatographic method for determination of gatifloxacin both as a bulk drug and from polymeric nanoparticles was developed and validated as per the International Conference on Harmonization (ICH) guidelines. The method employed thin-layer chromatography (TLC) aluminium plates precoated with silica gel 60F-254 as the stationary phase and the mobile phase consisted of n-propanol-methanol-concentrated ammonia solution (25%) (5:1:0.9, v/v/v). This solvent system was found to give compact spots for gatifloxacin (R_f value of 0.60 ± 0.02). Densitometric analysis of gatifloxacin was carried out in the absorbance mode at 292 nm. The linear regression analysis data for the calibration plots showed good linear relationship with r = 0.9953 with respect to peak area in the concentration range of 400-1200 ng spot⁻¹. The mean value (±S.D.) of slope and intercept were 9.66 ± 0.05 and 956.33 ± 27.67, respectively. The method was validated for precision, accuracy, ruggedness and recovery. The limits of detection and quantitation were 2.73 and 8.27 ng spot⁻¹, respectively. Gatifloxacin was subjected to acid and alkali hydrolysis, oxidation, photodegradation and dry heat treatment. The drug undergoes degradation under acidic and basic conditions and upon wet and dry heat treatment. The degraded products were well separated from the pure drug. The statistical analysis proves that the developed method for quantification of gatifloxacin as bulk drug and from polymeric nanoparticles is reproducible and selective. As the method could effectively separate the drug from its degradation products, it can be employed as stability-indicating one.     

CtrA gene based electrochemical DNA sensor for detection of meningitis

Electrochemical DNA sensor has been fabricated by immobilizing thiolated single stranded oligonucleotide (ssDNA) probe onto gold (Au) coated glass electrode for meningitis detection using hybridization with complementary DNA (CtrA) in presence of methylene blue (MB). These electrodes (ssDNA/Au and dsDNA/Au) have been characterized using atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FT-IR), electrochemical impedance spectroscopy (EIS) and cyclic voltammetric (CV) technique. The DNA/Au electrode can detect the complementary DNA in the range of 7–42 ng/μl in 5 min (hybridization) with response time 60 s and electrode is stable for about 4 months when stored at 4 °C. The sensitivity of dsDNA/Au electrode is 115.8 μA/ng with 0.917 regression coefficient (R).     

New collective modes in multiferroic TbMnO3: The electromagnons

Using a phenomenological Landau theory as well as equations of motion, we look for new excitations in the multiferroic TbMnO₃. Coupling these excitations to an electromagnetic field, we derived the magneto–polariton dispersion relation. Further, the frequency as well as temperature dependent dielectric susceptibility, and hence the refractive index, are obtained in this formulation. The imaginary part of the latter is computed and compared with the existing experimental data.     

Determination of aldehydes in rainwater using micro-solid-phase extraction and high-performance liquid chromatography

A simple and rapid extraction procedure was developed for determining aldehydes in rainwater samples. This extraction technique involved the use of micro-solid-phase extraction in which the sorbent was held within a polypropylene membrane envelope, followed by high-performance liquid chromatographic analysis. Aldehydes such as formaldehyde, acetaldehyde, propionaldehyde and valeraldehyde were used as model compounds. Extraction conditions were optimized. The method linearity ranged between 0.5 and 50 μg l⁻¹ with the correlation coefficient of 0.987–0.999. The relative standard deviations (RSDs) of the method ranged from 7 to 12%. Method detection limits were in the range of 0.07–0.15 μg l⁻¹, which is lower than those previously reported for solid-phase microextraction combined with gas chromatography–mass spectrometric techniques. The proposed extraction technique was used for determination of aldehydes in rainwater samples to demonstrate the applicability of the method.     

On Lower Bounds For Covering Codes

We study lower bounds on K(n,R), the minimum number of codewords of any binary code of length n such that the Hamming spheres of radius R with center at codewords cover the Hamming space . We generalize Honkala's idea toobtain further improvements only by using some simple observationsof Zhang's result. This leads to nineteen improvements of thelower bound on K(n,R) within the range of .     

Trace element analysis of hair of mentally retarded children

Unlike previously reported Zn and Se levels were found to be the same in the hair of mentally retarded children and controls. Non-essential toxic Ag concentration was low whereas that of Hg, Au and Sc rather high in mentally retarded children.     

Mixed micelles of binary triblock polymer mixtures in pure water at 30 °C

This is the first report on the mixed micelles of binary triblock polymer (TBP) mixtures. The steady-state fluorescence and viscosity measurements have been carried out for the various binary combinations of TBP (i.e., P103 + F127/P84/L64/P104/P123) in pure water at 30 °C. All the TBP components selected for the study show clear micelle formation process. The pyrene fluorescence has been used to determine the critical micelle concentration. As micelle-forming TBP can also be termed as nonionic surfactants; therefore, their mixed micelle formation has been evaluated by applying the regular solution theory. It has been observed that this theory very well predicts the nature of mixed micelles. The P103 + F127/P84/L64 binary mixtures undergo mixed micelle formation due to the synergistic interactions while P103 + P104/P123 show antagonistic behavior. The results clearly show that the mixtures with greater number of poly(ethylene oxide) units undergo favorable mixing.     

Roles of surface Te, Nb, and Sb oxides in propane oxidation to acrylic acid over bulk orthorhombic Mo-V-O phase

The outermost surfaces and subsurface layers of the orthorhombic (M1) Mo-V-O catalysts promoted with Te, Nb, and Sb oxide species at submonolayer surface coverage were examined by low-energy ion scattering (LEIS). This study indicated that the Nb oxide species was preferentially located at the topmost surface, while the subsurface Te and Sb concentrations declined gradually into the bulk. Although the original Mo-V-O catalyst was essentially unselective in propane oxidation to acrylic acid, significant improvement in the selectivity to acrylic acid was observed when Te, Nb, and Sb oxides were present as the surface species at submonolayer coverage. These findings further suggested that the formation of the surface V-O-M bonds (M = Nb, Te, or Sb) was highly beneficial for both the activity and selectivity of the orthorhombic Mo-V-O catalysts in propane oxidation to acrylic acid. The highest selectivity was observed when both Nb and Te (or Sb) oxide species were present at the surface. The selectivity trends established for the surface-promoted Mo-V-O catalyst parallel those found previously for the corresponding bulk Mo-V-M-O catalysts. These results further indicated that the introduction of surface metal oxide species is a highly promising method to prepare well-defined model catalysts for studies of the structure-activity/selectivity relationships as well as optimize the catalytic performance of the bulk mixed Mo-V-M-O catalysts for selective (amm)oxidation of propane.     

A study of the surface region of the Mo-V-Te-O catalysts for propane oxidation to acrylic acid

The bulk mixed Mo-V-Te oxides possess high activity and selectivity in propane oxidation to acrylic acid and represent well-defined model catalysts for studies of the surface molecular structure-activity/selectivity relationships in this selective oxidation reaction. The elemental compositions, metal oxidation states, and catalytic functions of V, Mo, and Te in the surface region of the model Mo-V-Te-O system were examined employing low energy ion scattering (LEIS) and X-ray photoelectron spectroscopy (XPS). This study indicated that the surfaces of these catalysts are terminated with a monolayer, which possesses a different elemental composition from that of the bulk. The rates of propane consumption and formation of propylene and acrylic acid depended on the topmost surface V concentration, whereas no dependence of these reaction rates on either the surface Mo or Te concentrations was observed. These findings suggested that the bulk Mo-V-Te-O structure may function as a support for the unique active and selective surface monolayer in propane oxidation to acrylic acid. The results of this study have important practical consequences for the development of improved selective oxidation catalysts by introducing surface metal oxide components to form new surface active V-O-M sites for propane oxidation to acrylic acid.