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101.
102.
A.?G.?Pacheco G.?Salgado-Morán L.?Gerli-Candia R.?Ramírez-TagleEmail author D.?Glossman-Mitnik A.?Misra A.?F.?de Carvalho Alcantara 《Journal of Structural Chemistry》2017,58(2):261-267
Nonsteroidal anti-inflammatory drugs (NSAIDs) are among the most frequently prescribed drugs and have multiple therapeutic uses. These drugs are predominantly used for the treatment of musculoskeletal diseases because of their analgesic, antipyretic, and antiplatelet activities. Oxicams constitute an interesting class of organic compounds and have been investigated in the search for new analgesic and anti-inflammatory drugs. In the present work, a theoretical investigation of the molecular structure and spectroscopic properties of a series of five oxicams in different solvents was performed using density functional theory (DFT) methods. The geometric optimizations of the oxicams were carried out using the M06 density functional and the CBSB7 basis set. The infrared data were all obtained at the same theoretical level. The UV-Vis absorption and NMR data of some oxicams were calculated using the DFT and CBSB3 basis sets. The analysis of structural parameters, particularly the bond length and spectroscopic data, indicated that interactions occurred between the hydrogen bond types for 4-meloxicam, isoxicam, and normeloxicam. Stereoelectronic interactions caused by the substitution of alkyl groups caused the bond lengths to elongate. Similarly, the substitution of heteroatoms, such as nitrogen, sulfur, or oxygen, increased the bond lengths and angular stresses. 相似文献
103.
Metal complexes of 2,2′-bis(diphenylphosphino)-1,1′-binaphthyl (BINAP) are being used as a chiral catalysts in many organic reactions. This review highlights recent developments on synthesis of metal BINAPs and its application in various organic synthesis. The studies done on the application of metal BINAPs show a unique reactivity, which enables its use in entirely different sets of chemical transformation. 相似文献
104.
S. N. V. M. S. Gupta A. K. Nayak U. B. Misra Balaji Rao Yarasi C. Phani Babu G. Kalyanakrishnan 《Journal of Radioanalytical and Nuclear Chemistry》2017,313(3):571-579
The present paper describes a new analytical method developed for direct determination of boron in steels using radio frequency glow discharge optical emission spectrometer. “Single parameter alternative method” technique has been used to optimize the various experimental conditions of glow discharge plasma such as forward power, gas pressure inside plasma chamber, pre-integration time, and integration time. Different emission lines for boron were studied and inter element interference effect is also discussed in the paper. A complete statistical analysis has been done to validate the developed method. A RSD of less than ±5% is achieved for boron in the range of 0.0010–0.020% in Steels using this method. 相似文献
105.
A series of tungsten-tellurite glasses activated with different concentrations (0–1.5 mol %) of Er3+ has been synthesized. The structural properties of the best luminescent sample and the optical properties of its Er3+ ions, are studied both immediate after its preparation as well as after its ageing. On ageing the glass suffers structural
reorganization and generates Er2WO6—nanocrystals in the matrix, which greatly enhances the normal and upconversion green luminescence efficiency of Er3+. The nanocrystal aided enhancement of normal and upconversion luminescence of Er3+ of the glass has been attributed to the crystal field effects of the new environment of Er3+ in the nanocrystals. A phenomenon of preferential enhancement of red upconversion luminescence at the cost of green upconversion
luminescence of Er3+ at its higher concentrations in the glass has been observed and the related photo-physics is proposed. The material shows
the prospect of being used as NIR solar concentrator. 相似文献
106.
107.
Neeraj K. Jaiswal Pankaj Srivastava 《Physica E: Low-dimensional Systems and Nanostructures》2011,44(1):75-79
We have investigated the electronic properties of bare, H-terminated, Cu-terminated and Cu-doped armchair graphene nanoribbons (AGNRs) using ab-initio approach. We found that H-termination enhances the stability and band gap whereas H extraction introduces dangling bands and lowers the band gap making bare ribbons indirect band gap semiconductors. The calculations revealed that strong hybridization between Cu atoms and AGNRs, lessen the band gap for Cu-terminated ribbons and gives rise to metallicity in Cu-doped AGNRs irrespective of their widths. Formation energy of considered ribbons yield that H-terminated AGNRs with lowest formation energy are most energetically favored, next are one edge Cu-terminated ribbons followed by bare ones whereas both edges Cu-doped ribbons are least energetically plausible. We predict that presence of Cu atoms in GNRs, significantly alter the band gap and can be used in band gap engineering of nanoribbons. 相似文献
108.
Santanu Pyne Priyanka Sarkar Samita Basu Gobinda Prasad Sahoo Dipak Kumar Bhui Harekrishna Bar Ajay Misra 《Journal of nanoparticle research》2011,13(4):1759-1767
Synthesis of core @ shell (Au @ Ag) nanoparticle with varying silver composition has been carried out in aqueous poly vinyl
alcohol (PVA) matrix. Core gold nanoparticle (~15 nm) has been synthesized through seed-mediated growth process. Synthesis
of silver shell with increasing thickness (~1–5 nm) has been done by reducing Ag+ over the gold sol in the presence of mild reducing ascorbic acid. Characterization of Au @ Ag nanoparticles has been done
by UV–Vis, High resolution transmission electron microscope (HRTEM) and energy dispersive X-ray (EDX) spectroscopic study.
The blue shift of surface plasmon resonance (SPR) band with increasing mole fraction of silver has been interpreted due to
dampening of core, i.e. Au SPR by Ag. The dependence of nonlinear optical response of spherical core @ shell nanoparticles
has been investigated as a function of relative composition of each metal. Simulation of SPR extinction spectra based on quasi-static
theory is done. A comparison of our experimental and the simulated extinction spectra using quasi-static theory of nanoshell
suggests that our synthesized bimetallic particles have core @ shell structure rather than bimetallic alloy particles. 相似文献
109.
Mahesh Kumar Thirumaleshwara N. Bhat Mohana K. Rajpalke Basanta Roul Neeraj Sinha A.T. Kalghatgi S.B. Krupanidhi 《Surface science》2011,605(15-16):L33-L37
InN layers were directly grown on Ge substrate by plasma-assisted molecular beam epitaxy (PAMBE). The valence band offset (VBO) of wurtzite InN/Ge heterojunction is determined by X-ray photoemission spectroscopy (XPS). The valence band of Ge is found to be 0.18 ± 0.04 eV above that of InN and a type-II heterojunction with a conduction band offset (CBO) of ~ 0.16 eV is found. The accurate determination of the VBO and CBO is important for the design of InN/Ge based electronic devices. 相似文献
110.
Dattatray J. Late Mahendra A. More Sucharita Sinha K. Dasgupta Pankaj Misra B. N. Singh Lalit M. Kukreja Sudha V. Bhoraskar Dilip S. Joag 《Applied Physics A: Materials Science & Processing》2011,104(2):677-685
The paper deals with the comparative study of nanocrystalline Lanthanum hexaboride (LaB6) thin films grown on various substrates by Pulsed laser deposition and Arc plasma method. Field emission studies were carried
out on LaB6 films deposited on various substrates show metallic behavior of the emitters. The high value of field enhancement factors,
indicating that the electron emission from LaB6 nanoscale protrusions deposited on emitter surface. The post field emission surface morphology of the emitters showed no
significant erosion of the films during continuous operation. The observed behavior indicates that it is linked with the growth
of LaB6 films on substrate crystal structure. The LaB6 nanocrystallites/nanowires films were synthesized using arc plasma method shows good emission current stability. The LaB6 micro/nanocrystallites were also obtained by picosecond laser irradiation which gives high enhancement β factor, and good emission current stability along with high current density. The results reveal that nanocrystalline LaB6 films, exhibit high resistance to ion bombardment and excellent structural stability and are more promising emitters for
practical applications in field emission based new generation devices. 相似文献