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921.
922.
In order to advance the knowledge of prototropic tautomerism from the physicochemical point of view, the purine derivative hypoxanthine has been selected and studied. The overall purpose has been to explore thermodynamic aspects of the heterocycle tautomerism under the influence of both its protonation level and the surrounding dielectric constant. A Density Functional Theory study (at the B3LYP/6-31++G** level) was performed, in which the energetic and thermodynamic stabilities, the electric dipole moment values, the tautomeric equilibrium constants and the tautomeric populations were obtained for several hypoxanthine tautomers under systematically modified heterocyclic protonation levels, considering both isolated and ideal aqueous solution states. Among the interesting results obtained are changes in the tautomeric populations for several heterocyclic protonation states and with the increase of the dielectric constant. Several of the predictions made for an aqueous solution show good agreement with recently reported experimental conclusions. Also, the ionizable groups that contribute to the different hypoxanthine ionization steps in the main tautomers have been established. These and other related results are presented and discussed. Finally, the confidence developed in the predicted tautomeric populations in a modeled-ideal aqueous solution allows us to propose that the methodology applied here can be used for the study of prototropic tautomerism in heterocycles belonging to this class, particularly when the experimental work is challenging in both performance and physicochemical data analysis. 相似文献
923.
Da Quan Zhang Xing Jin Bin Xie Hyung Goun Joo Li Xin Gao Kang Yong Lee 《Surface and interface analysis : SIA》2012,44(1):78-83
The corrosion inhibition of ammonium heltamolybdate (AH) and calcium gluconate (CG) for AA6061 alloy in 3% NaCl solution was investigated by the electrochemical measurements. It indicates that AH inhibits the corrosion of AA6061 alloy and acts as an anodic inhibitor. Maximum inhibition efficiency reaches 74.3% at the concentration of 1 × 10?4 mol.l?1 AH. The results of the electrochemical studies reveal AH is physically adsorbed on the AA6061 alloy surface and the adsorption follows Langmuir isotherm. The combination of AH and CG enhances the inhibition efficiency to 95.9%. The enhanced inhibition is attributed to the promotion of AH adsorption by CG. The mixture of AH and CG is a mixed‐type inhibitor and renders the corrosion potential to more positive values. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
924.
925.
Biomimetic Surface Engineering of Lanthanide‐Doped Upconversion Nanoparticles as Versatile Bioprobes
926.
A noncentral ring-shaped potential is proposed in which the noncentral electric dipole and a novel angle-dependent component are included, the radial part is selected as the Coulomb potential or the harmonic oscillator potential. The exact solution of the Schr?dinger equation with this potential is investigated by working in a complete square integrable basis that supports a tridiagonal matrix representation of the wave operator. The resulting three-term recursion relation for the expansion coefficients of the wavefunctions (both angular and radial) are presented. The angular/radial wavefunction is written in terms of the Jacobi/Laguerre polynomials. The discrete spectrum of the bound states is obtained by diagonalization of the radial recursion relation. 相似文献
927.
Zhimei Wei Quanchao Zhang Lihua Wang Minle Peng Xiaojun Wang Shengru long Jie Yang 《Journal of Polymer Science.Polymer Physics》2012,50(20):1414-1420
The focus of this work is the preparation of aramid nanofibers via electrospinning technology and the study of their adsorption properties. In this article, aramid nanofibers were prepared by electrospinning aramid fibers solution with the addition of lithium chloride (LiCl). It showed a good adsorption capacity when methylene blue (MB) was used as the model target. There were much larger adsorption amounts and faster kinetics of uptaking target species of electrospun aramid nanofibers to MB than that of electrospun polyethersulfone (PES) nanofibers. Compared with activated carbon, aramid nanofibers also have a much faster adsorption rate to MB. Aramid nanofibers were subsequently used to effectively remove endocrine disruptors such as bisphenol A (BPA), phenol (Phe), and p‐hydroquinone (BPhe) from their aqueous solutions. Additionally, molecule imprinted technology enhances aramid nanofibers with much higher adsorption amounts and special adsorption property for endocrine disruptors. These results showed that aramid nanofibers have the potential to be used in environmental applications. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012 相似文献
928.
Shaoyong Ke Zhigang Zhang Ya-Ni Zhang Liqiao Shi Ronghua Zhou Aibing Jiang Ying Liang Ziwen Yang 《Research on Chemical Intermediates》2012,38(8):1827-1837
A novel series of ether functionalization of spiro-tetronic acid derivatives have been designed and conveniently synthesized via three steps, including esterification, one-pot heterocyclization, and etherification reactions. The target molecules have been identified on the basis of analytical spectra data. All newly synthesized compounds have been screened for their potential insecticidal activity against Heliothis armigera and Plutella xylostella compared with spirodiclofen by standard method. 相似文献
929.
930.
Adhesive force between two solid surfaces can lead to stiction failure of the micro-electro-mechanical systems (MEMS) device. The competition between the adhesive force and the beam restoring force determines whether the stiction occurs or not. Previous models assume that the stuck beam deforms either as the arc-shape or the S-shape, which causes significant differences in the measurements of adhesion and disputations among researchers. The contact mechanics model presented in this paper shows that the assumptions of the arc-shape and S-shape on the beam deformation over-simplify the problem; both the arc-shaped deformation and S-shaped deformation significantly deviate from the real ones. The previous theories are shown to be incompatible with the recent experimental results. The model presented in this paper attempts to explain those new experimental results and resolve some disputations on the previous models. The instabilities of jump-in during loading process and jump-off during unloading process are also incorporated in this model. 相似文献