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101.
P. Hazot J. P. Chapel C. Pichot A. Elaissari T. Delair 《Journal of polymer science. Part A, Polymer chemistry》2002,40(11):1808-1817
Monodisperse, thermosensitive poly(N‐ethyl methacrylamide) microgel particles were prepared by the batch precipitation/emulsion polymerization of water‐soluble N‐ethyl methacrylamide and the hydrophobic crosslinker ethylene glycol dimethacrylate initiated by potassium persulfate. Particular attention was paid to the effect of the crosslinker agent on the polymerization process (kinetics, conversion, and water‐soluble oligomer content). Particles were characterized in terms of their size distribution and swelling capacity. A polymerization mechanism for the water‐soluble monomer and non‐water‐soluble crosslinker is proposed and discussed on the basis of a combination of both emulsion and precipitation polymerization processes. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 1808–1817, 2002 相似文献
102.
Celestino Angeli Stefano Borini Renzo Cimiraglia 《Theoretical chemistry accounts》2004,111(2-6):352-357
n–electron valence state perturbation theory (NEVPT) is a form of multireference perturbation theory where all the zero-order wave functions are of multireference nature, being generated as eigenfunctions of a two–electron model Hamiltonian. The absence of intruder states makes NEVPT an interesting choice for the calculation of electronically excited states. Test calculations have been performed on several valence and Rydberg transitions for the formaldehyde and acetone molecules; the results are in good accordance with the best calculations and with the existing experimental data.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
103.
Heimark L Shipkova P Greene J Munayyer H Yarosh-Tomaine T DiDomenico B Hare R Pramanik BN 《Journal of mass spectrometry : JMS》2002,37(3):265-269
A liquid chromatography/mass spectrometry (LC/MS) method for separation and characterization of ergosterol biosynthetic precursors was developed to study the effect of Posaconazole on sterol biosynthesis in fungi. Ergosterol biosynthetic precursors were characterized from their electron ionization mass spectra acquired by a normal-phase chromatography, particle beam LC/MS method. Fragment ions resulting from cleavage across the D-ring and an abundant M - 15 fragment ion were diagnostic for methyl substitution at C-4 and C-14. Comparison of the sterol profile in control and treated Candida albicans incubations showed depletion of ergosterol and accumulation of C-4 and C-14 methyl-substituted sterols following treatment with Posaconazole. These C-4 and C-14 methyl sterols are known to be incapable of sustaining cell growth. The results demonstrate that Posaconazole exerts its antifungal activity by inhibition of ergosterol biosynthesis. Furthermore, Posaconazole appears to disrupt ergosterol biosynthesis by inhibition of lanosterol 14alpha-demethylase. 相似文献
104.
以金属硝酸盐为原料,分别采用高分子前驱体法、柠檬酸盐凝胶法制备了纳米级的Ce-Zr-Ba-O复合氧化物超细粒子,采用X-射线衍射(XRD)、透射电镜(TEM)、BET比表面测定、热重-差热(TG-DTA)技术对催化剂进行了表征,并考察了催化剂的CO氧化活性和热稳定性。实验结果表明,高分子前驱体法和柠檬酸盐凝胶法制备的催化剂粉体都达到了纳米级。两种方法中,高分子前驱体法所制得的催化剂的BET比表面达118.96m2·g-1,CO氧化反应活性较高,同时该方法制得的催化剂分散性好,无团聚,经1000℃高温焙烧后仍基本无烧结、无团聚现象,具有较高的热稳定性。 相似文献
105.
We employ dissipative particle dynamics (DPD) to examine the self‐assembly behavior of A2‐star‐(B‐alt‐C) molecules. We successfully observe various types of hierarchical structure‐within‐structures, such as A‐formed spheres in the matrix formed by B and C alternating layers, hexagonally packed A‐formed cylinders in the matrix with B and C segregated layers, B and C alternating layers‐within‐lamellae, coaxial B and C alternating domains within hexagonally packed BC‐formed cylinders in the A‐matrix, and co‐centric BC‐alternating domains within BC‐formed spheres in the A‐matrix, by increasing the A composition. Generally speaking, the small length‐scale B and C segregated domains are in parallel to the large length‐scale structures. This hierarchical periodicity along the same axis as well as the various characteristic structures, that the A2‐star‐(B‐alt‐C) copolymers display, are quite different from those in A‐block‐(B‐graft‐C) coil‐comb copolymers. Moreover, it is interesting to find that when the copolymer chain length increases, though the hierarchical structure type is maintained, the number of small length‐scale lamellae that can form within the large length‐scale structure increases. These hierarchical structures under various compositions are reported theoretically for the first time in the copolymer systems consisting of the alternating blocks, and are in good agreement with the most recent experimental work by Matsushita and co‐workers (Macromolecules 2007 , 40, 4023). 相似文献
106.
在氩气氛中,合成子SrMgF4:xEu,yTb复合氟化物磷光体,该体系中Eu^3+和Eu^2+共存,随共掺入Tb浓度的增加,Eu^3+的荧光发射强度降低,Eu^3+的发光增强,并且Eu^2+的ESR信号增强,认为Eu^3+和Tb3+之间存在的电荷迁移,即Eu^3+Tb^3+→Eu^2++Tb^4+,通过半量手段研究了这一电荷迁移反应的平衡常数。 相似文献
107.
不饱和链烃沸点的拓扑研究 总被引:4,自引:0,他引:4
基于邻接矩阵与边价 (fi)定义边价连接性指数 ( mF) ,其中的0 F ,1 F与 2 94种不饱和链烃 (包括烯烃、炔烃及烯炔烃 )的沸点 (Tb)关联 ,得到良好的数学模型 :ln( 70 0 -Tb) =6 5 2 3 3 1-0 0 0 4880 F2 -0 3 46771 F0 5(n =2 94,R =0 9979,R2 =0 995 8,F =3 490 4,S =5 12 ) ,该回归模型经Jackknife法检验具有总体稳健性 .可以预示 ,该指数将在定量构效关系研究中成为重要参数 . 相似文献
108.
109.
Peifeng Su Fuming Ying Wei Wu Prof. Philippe C. Hiberty Prof. Sason Shaik Prof. 《Chemphyschem》2007,8(18):2603-2614
The recently developed (L. Song, W. Wu, Q. Zhang, S. Shaik, J. Phys. Chem. A 2004 , 108, 6017–6024) valence bond method coupled to a polarized continuum model (VBPCM) is applied to the Menshutkin reaction, NH3+CH3Cl→CH3NH3++Cl?, in the gas phase and in aqueous solution. The computed barriers and reaction energies at the level of the breathing orbital VB method (P. C. Hiberty, J. P. Flament, E. Noizet, Chem. Phys. Lett. 1992 , 189, 259), BOVB and VBPCM//BOVB, are comparable to CCSD(T) and CCSD(T)//PCM results and to experimental values in solution. The gas‐phase reaction is endothermic and leads to an ion‐pair complex via a late transition state. By contrast, the reaction in the aqueous phase is exothermic and leads to separate solvated ions as reaction products, via an early transition state. The VB calculations provide also the reactivity parameters needed to apply the valence bond state correlation diagram method, VBSCD (S. Shaik, A. Shurki, Angew. Chem. Int. Ed. 1999 , 38, 586). It is shown that the reactivity parameters along with their semiempirical derivations provide together a satisfactory qualitative and quantitative account of the barriers. 相似文献
110.
乙醇羰化反应负载型催化剂的研究 总被引:9,自引:0,他引:9
本文由七种负载型催化剂中选出两种比较好的乙醇羰化催化剂,研究了影响反应转化率和选择性的因素,考察了活性组份的价态和载体的酸性。此外,还对催化剂进行了能量色散X射线分析。从其结果看,谱图上只有活性中心铑的谱峰而没有氯的谱峰,说明铑是以离子形式进入载体,而不是以化合物形式被吸附于载体上。 相似文献