Structural and optical characterization of Ag-doped TiO2 nanoparticles prepared by a sol–gel method

Undoped and silver-doped TiO₂ nanoparticles (Ti_1?x Ag _x O₂, where x?=?0.00?C0.10) were synthesized by a sol?Cgel method. The synthesized products were characterized by X-ray diffraction (XRD), particle size analyzer (PSA), scanning electron microscope (SEM), and UV?CVisible spectrophotometer. XRD pattern confirmed the tetragonal structure of synthesized samples. Average crystallite size of synthesized nanoparticles was determined from X-ray line broadening using the Debye?CScherrer formula. The crystallite size was varied from 8 to 33?nm as the calcination temperature was increased from 300 to 800?°C. The incorporation of 3 to 5% Ag⁺ in place of Ti⁴⁺ provoked a decrease in the size of nanocrystals as compared to undoped TiO₂. The SEM micrographs revealed the agglomerated spherical-like morphology of particles. SEM, PSA, and XRD measurements show that the particles size of the powder is in nanoscale. Optical absorption measurements indicated a red shift in the absorption band edge upon silver doping. Direct allowed band gap of undoped and Ag-doped TiO₂ nanoparticles measured by UV?CVis spectrometer were 3.00 and 2.80?eV, respectively, at 500?°C.     

Dodecylphosphonic acid (DPA): a highly efficient catalyst for the synthesis of 2H-indazolo[2,1-b]phthalazine-triones under solvent-free conditions

A new green protocol has been developed for the synthesis of 2H-indazolo[2,1-b]phthalazine-triones via one-pot, three-component condensation reaction of aromatic aldehydes with 1,3-dicarbonyl compounds and phthalhydrazide using reusable dodecylphosphonic acid (DPA) as heterogeneous solid acid catalyst under solvent-free conditions. This protocol provides a novel and improved method for obtaining 2H-indazolo[2,1-b]phthalazine-triones in terms of good yields with little catalyst loading.     

The role of hydrogen bonding in pseudo-macrocyclic ring formation in 2,6-dimethyl-1,3,5,7-cyclooctatetraene 1,3,5,7-tetracarboxylic acid monohydrate

2,6-Dimethyl-1,3,5,7-cyclooctatetraene-1,3,5,7-tetracarboxylic acid 3, C₁₄H₁₄O₉, was prepared by thermolysis of the corresponding semibullvalene and characterized by spectroscopic and single-crystal X-ray diffraction studies. The monohydrate of 3 crystallizes in the tetrahedral space group P-4n2, a = 11.0924(3) Å, c = 12.6799(5) Å, V = 1560.15(9) ų, Z = 4. The cyclooctatetraene ring adopts a tub-shaped conformation with a crystallograpically imposed twofold rotational symmetry, and is composed of localized C=C double bonds in the 1,3,5, and 7 positions with an average interatomic distance of 1.327 (5) Å and C–C single bonds with an average interatomic distance of 1.489(5) Å. The average C=C–C angle in the ring is 122.6(3)°. Each symmetry generated eight-membered ring contains four carboxyl groups, two of which are coplanar with the methyl groups across the C=C ring atoms. However, across the C–C bonds the carboxyl groups and the methyl groups show a torsion angle of 64.3(4)°. The presence of a water molecule in the crystal lattice generates a three-dimensional network of close hydrogen bondings between water and the carboxyl groups of multiple rings. This creates a network of orthogonal 10-membered rings between the 8-membered rings. Two given cyclooctatetraene rings are intermolecularly hydrogen bonded not only directly through their carboxyl groups but also via a bridging water molecule. This effect is rare in polycarboxylic acids and their monohydrates which bond only with water or among themselves.     

Virtual Screening of Alkaloid and Terpenoid Inhibitors of SMT Expressed in Naegleria sp.

The pathogenic form of thermophilic Naegleria sp. i.e., Naegleria fowleri, also known as brain eating amoeba, causes primary amoebic encephalitis (PAM) with a >97% fatality rate. To date, there are no specific drugs identified to treat this disease specifically. The present antimicrobial combinatorial chemotherapy is hard on many patients, especially children. Interestingly, Naegleria fowleri has complex lipid biosynthesis pathways like other protists and also has a strong preference to utilize absorbed host lipids for generating energy. The ergosterol biosynthesis pathway provides a unique drug target opportunity, as some of the key enzymes involved in this pathway are absent in humans. Sterol 24-C Methyltransferase (SMT) is one such enzyme that is not found in humans. To select novel inhibitors for this enzyme, alkaloids and terpenoids inhibitors were screened and tested against two isozymes of SMT identified in N. gruberi (non-pathogenic) as well as its homolog found in yeast, i.e., ERG6. Five natural product derived inhibitors i.e., Cyclopamine, Chelerythrine, Berberine, Tanshinone 2A, and Catharanthine have been identified as potential drug candidates based on multiple criteria including binding affinity, ADME scores, absorption, and, most importantly, its ability to cross the blood brain barrier. This study provides multiple leads for future drug exploration against Naegleria fowleri.     

Influence of 120 MeV S9+ ion irradiation on structural,optical and morphological properties of zirconium oxide thin films deposited by RF sputtering

The calibrated and controlled swift heavy ions (SHI) beam irradiation generate defects which can cause modifications in various properties of the materials such as structural, optical, magnetic, morphological, and chemical etc. The passage of ion through the target material causes the nuclear energy losses ($S_n$) and electronic energy losses ($S_e$). The $S_e$ dominates over $S_n$ in SHI irradiation. In the present study, ZrO₂ thin films were grown on silicon and glass substrate by using RF sputtering deposition technique. For the purpose of modifications induced by swift heavy ions, these films were irradiated by a 120 MeV S⁹⁺ ion beam of 1 pnA current, with varying ion fluences from 5E12 to 1E13 ions/cm², using the tandem accelerator at the Inter University Accelerator Center (IUAC), New Delhi, India. The X-ray diffraction (XRD) patterns confirmed the formation of monoclinic and tetragonal phases and it was observed that XRD peaks intensity increased up to the fluence of 5E12 ions/cm² followed by opposite behavior at higher fluences. Atomic force microscope (AFM) study revealed the increased surface roughness after SHI irradiation. In addition to it, the formation of electronic transition states in optical band gap region and enhancement of absorption edge was observed from UV-visible spectroscopy (UV-Vis) results due to which direct band gap energy value decreased from those of un-irradiated samples. Photoluminescence (PL) broad emission spectra were determined using the excitation wavelength at 290 nm with the prominent peak at 415 nm which can be ascribed to Zr vacancies due to band edge emission as a result of free-exciton recombination. Rutherford backscattering spectrometry (RBS) technique was used for depth profiling and elemental composition in zirconia thin films. The expected role of electronic energy loss during ion irradiation is to modify the properties of the material has been discussed.     

X-ray photoelectron spectroscopy for surface film analysis in corrosion research

Surface films on metals and alloys often protect them from reaction with the environment, and hence a knowledge of their protective properties and composition could be invaluable for predicting their corrosion behaviour. XPS (x-ray photoelectron spectroscopy) could provide a quantitative analysis of the chemical composition, the nature of valence states and elemental distribution within the surface films. The present paper reviews the potential of this technique in corrosion studies. A brief review of the work done on the passivation of iron and iron-chromium alloys and on the inhibition studies on copper base alloys has been given. A few examples of investigations carried out at authors’ laboratory are also included. An attempt has been made to establish a correlation between the compositions of the films formed and corrosion behaviour of carbon steel in 10.5 pH lithium hydroxide solution and of Cu-Ni alloys and sacrificial Al-Zn-Sn alloys in synthetic sea-water.     

XANES and EXAFS in Cu-Ti and Ni-Zr glasses

X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) measurements have been done at the K-edge of Cu in Cu-Ti glasses and on the K-edges of Ni and Zr in Ni-Zr glasses using a synchrotron radiation source. The results are discussed in terms of the shape shift and intensity of the absorption edge as well as the principal absorption maximum. The values of bondlength calculated by the one-electron multiple scattering XANES theory as well as the graphical analysis EXAFS technique show good agreement.     

Approximation solution of the supply management problem

The problem is considered of optimizing the product delivery from suppliers to consumers. The size of each open supply is bounded both below and above, the size of consumption for each consumer is bounded below, the supply cost functions are linear for nonzero volumes of supply. A fully polynomial time approximation scheme is proposed for this problem in the case of one consumer, and the complexity of the problem is studied in the general case.     

Synthesis of tubuphenylalanine and epi-tubuphenylalanine via regioselective aziridine ring opening with carbon nucleophiles followed by hydroboration-oxidation of 1,1-substituted amino alkenes

An efficient synthesis of N-Boc-tubuphenylalanine benzyl ester (N-Boc-Tup-OBn, 1a) and N-Boc-epi-tubuphenylalanine benzyl ester (N-Boc-epi-Tup-OBn, 1b) is reported herein. Regioselective aziridine 4 ring opening with carbon nucleophiles followed by hydroboration of 1,1-substituted aminoalkene 3 using 9-BBN and subsequent oxidation in an alkaline medium are used as the key steps to provide N-tosyl 1,4-aminoalcohols. The 1,4-aminoalcohols are successfully transformed into the desired products with an overall yield of 23% for 1a and 11% for 1b over 8 consecutive steps separately.