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1.
Two structure functions W1(x,Q2) and W2(x,Q2) are determined by using the cross sections measured in the deep inelastic electron-proton scattering experiments at Stanford Linac in the energy range of 5 to 20 GeV. In this paper an alternative mathematical approach have been used in such determination, resulting in a larger number of points in the graphs of the structure functions. 相似文献
2.
The temperature dependence of pressure broadening of 134 rovibrational transitions of several branches in the ν4 and 2ν2 bands of ammonia perturbed by H2 and N2 has been measured using a high-resolution Fourier transform spectrometer. The temperature range covered during the experiments was between 235 and 296 K. The pressure-broadening linewidths were obtained using the method of multipressure fitting to the measured shapes of the lines. These broadenings were also calculated using a semiclassical model leading to a reasonable agreement with the observations and reproduces well the strong systematic experimental J and K quantum number dependencies. The retrieved values of the linewidths, along with those previously determined from the spectra at room temperature, were used to derive the temperature dependence of both H2 and N2 broadening of NH3 lines. The broadening coefficients were shown to fit closely the well-known exponential law. For both experimental and theoretical results, the temperature exponent n has been obtained. Careful inspection of the experimental values shows that, contrary to the linewidths, the coefficient n is nearly K independent within each J multiplet. Also for a given J it does not seem to exhibit any noticeable variation with the type of rotational transition. On the other hand, the calculated n values exhibit a strong J and K systematic dependencies. n increases with K for a given J, decreases with J for a given K and are independent of the type of rotational transition. 相似文献
3.
Mario Sechi Luciano Sannia Maria Orecchioni Fabrizio Carta Giuseppe Paglietti Nouri Neamati 《Journal of heterocyclic chemistry》2003,40(6):1097-1102
HIV‐1 integrase (IN) is a very promising and validated target for the development of therapeutic agents against AIDS. In an effort to design and synthesize biological isosteric analogs of β‐diketoacid‐containing inhibitors of IN, we prepared a series of substituted isoxazole carboxylic acids. Several of these compounds inhibited catalytic activities of purified IN at micromolar concentration range. With an aim to prepare a large number of analogues based on the isoxazole pharmacophore we focused our study on a series of 3,5‐disubstituted isoxazole isomers. For a rapid structural analysis we discovered a convenient 1H‐nmr method for distinguishing between isomeric structures based on their H‐4 assignments. This “finger print” approach to isomer identification will be useful in combinatorial chemistry settings where a mixture can be further derivatized. 相似文献
4.
The ESR and ENDOR spectra of the radical cation of N,N′-bis-(4-fluoro-phenyl)-4-4′-bipyridylium dichloride (fluorophenylquat FPQ) in methanol was studied over a temperature range from +_40° to ?90°. The ENDOR technique was used to obtain accurately the splitting constans for a highly complicated ESR spectrum and computer simulation showed excellent agreement. Fluorine ENDOR resonance was clearly observed with a line width similar to that of the protons. On decreasing the temperature the concentration of the radical cation decreases until at ?90° the ESR intensity was very small. This process is reversible and concentration studies indicate that the radical cation is in equilibrium with a diamagnetic dimer species. The thermodynamic parameters ΔH°, ΔG° and ΔS° for the process are reported. 相似文献
5.
The adsorption of p-nitrophenol in one untreated activated carbon (F100) and three treated activated carbons (H2, H2SO4 and Urea treated F100) was carried out at undissociated and dissociated conditions.To characterize the carbon, N2 and CO2 adsorption were used. X-ray Photoelectron Spectroscopy (XPS) was used to analyze the surface of the activated carbon.The experimental isotherms are fitted via the Langmuir homogenous model and Langmuir binary model. Variation of the model parameters with the solution pH is studied. Both Q
max and the adsorption affinity coefficient (K
1) were dependent on the PZC of the carbons and solution pH. The Effect of pH must be considered due to its combined effects on the carbon surface and on the solute molecules. Adsorption of p-nitrophenol at higher pH was found to be dependent on the concentration of the anionic form of the solute. 相似文献
6.
Ali Ahmadi Peyghan Mohammad Bigdeli Tabar Sirous Yourdkhani 《Journal of Cluster Science》2013,24(4):1011-1020
By using density functional theory calculations, we have investigated the adsorption of OH and OCH3 free radicals on a BC2N nanotube based on the energetic, electronic and geometric properties. The adsorption of radicals on the top of a B atom is more favorable than that on the other sites and reaction energies have been calculated to be in the range of ?0.57 to ?1.48 eV for OH and ?0.27 to ?1.19 eV for OCH3. It was found that the adsorption of radicals may facilitate the electron emission from the BC2N nanotube surface by decreasing the work function due to the charge transfer which occurs between the tube and radicals. Also, HOMO/LUMO gap of the tube is significantly decreased, which may result in the increase of the electrical conductivity of the tube. 相似文献
7.
Mahdi Tohidian Mohadeseh Nouri Elham Jaafarnia Amir Hossein Haghighi 《Journal of Macromolecular Science: Physics》2015,54(1):17-31
The preparation and characterization of a new type of nanocomposite polyelectrolyte membrane, based on DuPont Nafion/imidazole-modified nanosilica (Im-Si), for direct methanol fuel cell applications is described. Related to the interactions between the protonated imidazole groups, grafted on the surface of nanosilica, and negatively charged sulfonic acid groups of Nafion, new electrostatic interactions can be formed in the interface of Nafion and Im-Si which result in both lower methanol permeability and also higher proton conductivity. Physical characteristics of these manufactured nanocomposite membranes were investigated by scanning electron microscopy, thermogravimetry analysis, differential scanning calorimetry, Fourier transform infrared spectroscopy, water uptake, methanol permeability, and ion-exchange capacity, as well as proton conductivity. The Nafion/Im-Si membranes showed higher proton conductivity, lower methanol permeability and, as a consequence, higher selectivity parameter in comparison to the neat Nafion or Nafion/silica membranes. The obtained results indicated that the Nafion/Im-Si membranes could be utilized as promising polyelectrolyte membranes for direct methanol fuel cell applications. 相似文献
8.
Radical copolymerization reaction of vinyl acetate (VA) and methyl acrylate (MA) was performed in a solution of benzene‐d6 using benzoyl peroxide (BPO) as the initiator at 60°C. Kinetic studies of this copolymerization reaction were investigated by on‐line 1H‐NMR spectroscopy. Individual monomer conversions vs. reaction time, which was followed by this technique, were used to calculate the overall monomer conversion, as well as the monomer mixture and the copolymer compositions as a function of time. Monomer reactivity ratios were calculated by various linear and nonlinear terminal models and also by simplified penultimate model with r 2(VA)=0 at low and medium/high conversions. Overall rate coefficient of copolymerization was calculated from the overall monomer conversion vs. time data and k p . k t ?0.5 was then estimated. It was observed that k p . k t ?0.5 increases with increasing the mole fraction of MA in the initial feed, indicating the increase in the polymerization rate with increasing MA concentration in the initial monomer mixture. The effect of mole fraction of MA in the initial monomer mixture on the drifts in the monomer mixture and copolymer compositions with reaction progress was also evaluated experimentally and theoretically. 相似文献
9.
The paper presents a new method based on simultaneous derivatization and air-assisted liquid–liquid microextraction (AALLME) for the extraction and preconcentration of some aliphatic amines prior to gas chromatography-flame ionization detection (GC-FID). Primary aliphatic amines are derivatized and extracted simultaneously by a fast reaction with butylchloroformate (derivatization agent/extraction solvent) under mild conditions. The mixture of butylchloroformate and aqueous sample solution is rapidly sucked into a 10-mL glass syringe and then is injected into a test tube with conical bottom and the procedure is repeated seven times. After centrifuging the resulted cloudy solution, the derivatized analytes in the sedimented phase are determined by GC-FID. The influence of main factors on the efficiency of derivatization/extraction procedure is studied. Under the optimal conditions, the enrichment factors (EFs) for aliphatic amines are obtained in the range of 248–360 and limits of detection (LODs) are between 0.30 and 2.6 μg L−1. The obtained extraction recoveries ranged from 50 to 72% and the relative standard deviation (RSD) was less than 4.8% for intra-day (n = 6) and inter-days (n = 4) precision. The method is successfully applied to determine some aliphatic amines in environmental water samples. 相似文献
10.
Synthesis and computational study of two new glycoluril clips containing benzocrown ether side walls
Esmail Rezaei-Seresht Sirous Salemi Mahnaz Ahmadi Sara Taghizadeh 《Journal of inclusion phenomena and macrocyclic chemistry》2013,76(1-2):69-74
Two new glycoluril-derived molecular clips containing benzocrown ether side walls have been synthesized via reaction of a glycoluril scaffold with two bromomethylated benzocrown ethers. The molecular geometry of their most stable structures were investigated with density functional theory at the B3LYP level of theory using STO-3G, 6-31G, and 6-311G basis sets. Then based on the obtained computer-optimized structures, the binding properties of one clip with some 5-substituted resorcinols have been calculated. 相似文献