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11.
Kaushik Sen Bhaskar Mondal Srimanta Pakhira Chandan Sahu Deepanwita Ghosh Abhijit K. Das 《Theoretical chemistry accounts》2013,132(8):1-17
The association reaction between silyl radical (SiH3) and H2O2 has been studied in detail using high-level composite ab initio CBS-QB3 and G4MP2 methods. The global hybrid meta-GGA M06 and M06-2X density functionals in conjunction with 6-311++G(d,p) basis set have also been applied. To understand the kinetics, variational transition-state theory calculation is performed on the first association step, and successive unimolecular reactions are subjected to Rice–Ramsperger–Kassel–Marcus calculations to predict the reaction rate constants and product branching ratios. The bimolecular rate constant for SiH3–H2O2 association in the temperature range 250–600 K, k(T) = 6.89 × 10?13 T ?0.163exp(?0.22/RT) cm3 molecule?1 s?1 agrees well with the current literature. The OH production channel, which was experimentally found to be a minor one, is confirmed by the rate constants and branching ratios. Also, the correlation between our theoretical work and experimental literature is established. The production of SiO via secondary reactions is calculated to be one of the major reaction channels from highly stabilized adducts. The H-loss pathway, i.e., SiH2(OH)2 + H, is the major decomposition channel followed by secondary dissociation leading to SiO. 相似文献
12.
Abhijit Chandra Roy V.S. Nisha Chetna Dhand Md. Azahar Ali B.D. Malhotra 《Analytica chimica acta》2013
We report results of the studies relating to the fabrication and characterization of a conducting polymer based molecularly imprinted para-nitrophenol (PNP) sensor. A water pollutant, para-nitrophenol is electrochemically imprinted with polyvinyl sulphonic acid (PVSA) doped polyaniline onto indium tin oxide (ITO) glass substrate. This PNP imprinted electrode (PNPI-PANI-PVSA/ITO) prepared via chronopotentiometric polymerization and over-oxidation is characterized by Fourier transform infra-red spectroscopy (FT-IR), UV–visible (UV–vis) spectroscopy, contact angle (CA), scanning electron microscopy (SEM), cyclic voltammetry (CV) and differential pulse voltammetry (DPV) studies. The response studies of PNPI-PANI-PVSA/ITO electrode carried out using DPV reveal a lower detection limit of 1 × 10−3 mM, improved sensitivity as 1.5 × 10−3 A mM−1 and stability of 45 days. The PNPI-PANI-PVSA/ITO electrode shows good precision with relative standard deviation of 2.1% and good reproducibility with standard deviation of 3.78%. 相似文献
13.
Abhijit Dutta Amit Kumar Pradhan Fei Qi Paritosh Mondal 《Monatshefte für Chemie / Chemical Monthly》2020,151(2):159-171
Quantum chemical study has been performed on finite-sized bi-metallic Rh3M alloys, M = Ag, Ir, Pd, Pt, Au, derived from magic cluster, Rh4. Bond length of C–O and N–O are noticed to be elongated in the presence of rhodium alloy clusters. CO2 and NO2 gases are found to be highly adsorbed on Rh3M clusters, which is confirmed by stretching frequency of C–O and N–O. DFT evaluated dipole moment and electronic charge redistribution suggests the sensing capability of CO2 and NO2 gases by Rh3M clusters which is further confirmed by the calculated HOMO–LUMO gap. Mixed rhodium alloy clusters supported on single-wall carbon nanotube (SWCNT) exhibits much higher ability to sense CO2 and NO2. On the other hand, SWCNT@Rh3M shows higher catalytic activity for the activation of CO2 and NO2 in comparison to bare Rh3M because of the higher electronic charge redistribution in the case of SWCNT@Rh3M. In case of SWCNT-supported gas adsorbed clusters, p electrons play a major role in bonding. 相似文献
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16.
Kishor S. Adhav Abhijit S. Bansod Rajesh P. Wankhade Hanumant G. Ajmire 《Central European Journal of Physics》2011,9(4):919-925
The exact solutions of the Einstein field equations for dark energy in Kantowski-Sachs metric under the assumption on the
anisotropy of the fluid are obtained for exponential and power-law volumetric expansions. The isotropy of the fluid, space
and expansion are examined. 相似文献
17.
We present a method for stabilizing ferromagnetism in Mn doped ZnO. We find that Mn doped ZnO show anti-ferromagnetic order in the absence of additional carriers. When Mn doped ZnO is co-doped with C atom at O sites ferromagnetic state gets stabilized. The C doping creates holes which leads to stabilization of ferromagnetic state via hole mediated double exchange mechanism. 相似文献
18.
An integral approach to phase measurement is presented. First, the use of a high-resolution technique for the pixelwise detection of phase steps is proposed. Next, the robustness of the algorithm that is developed is improved by incorporation of a denoising procedure during spectral estimation. The pixelwise knowledge of phase steps is then applied to the Vandermonde system of equations for retrieval of phase values at each pixel point. Conceptually, our proposal involves the design of an annihilating filter that has zeros at the frequencies associated with the polynomial that describes the fringe intensity. The parametric estimation of this annihilating filter yields the desired spectral information embedded in the signal, which in our case represents the phase steps. The proposed method offers the advantage of extracting the interference phase of nonsinusoidal waveforms in the presence of miscalibration error of the piezoelectric transducer. In addition, in contrast to previously reported methods, this method does not require the application of selective phase steps between data frames for nonsinusoidal waveforms. 相似文献
19.
A maximum-likelihood (ML) method based on spectral estimation theory for the extraction of dual phase distributions in holographic moire in the presence of nonsinusoidal waveforms, noise, and the miscalibration of piezoelectric (PZT) devices is proposed. The extraction of these phases requires incorporating two PZTs into the moire setup. ML estimators are asymptotically efficient for sufficient data samples. The approach presented uses a direct stochastic algorithm called probabilistic global search Lausanne for minimizing the ML function. 相似文献
20.
Well-defined nanoparticles composed of a tetraphenylmethane-based microporous polymer network with an average particle diameter of 30-60 nm were fabricated by a miniemulsion polymerization technique. Strong green emission was observed and efficient excitation energy transfer from nanoparticles to surface-bound dye molecules was explored. 相似文献