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181.
取代苯系列衍生物电子结构与毒性关系的量子化学研究苏忠民,徐贤姬,李金昶(东北师范大学化学系,长春,130024)赵宝忠,盛连喜(东北师范大学环科系,长春,130024)关键词:取代苯衍生物,分子毒性,MNDO采用量子化学半经验AMI、MNDO方法,从... 相似文献
182.
Low molecular weight liquid rubber (ATBN = amine terminated butadiene acrylonitrile copolymer or CTBN = carboxyl terminated butadiene acrylonitrile copolymer)–DGEBA (diglycidyl ether of bisphenol A) blends indicated upper critical solution temperature (UCST) behavior. The phase separation behavior of the neat and crosslinked rubber (ATBN, CTBN)–epoxy blends was analyzed by a laser light scattering experiment. Lauryl peroxide (LPO) was employed to crosslink the rubber during the initial annealing stage. The onset point of the phase separation in the crosslinked ATBN–epoxy system occurred later than in the case of the neat ATBN–epoxy system. However, the onset point of the phase separation process started earlier in the case of the crosslinked CTBN–epoxy system. The domain correlation length of the crosslinked rubber-added system was smaller than that of the neat rubber-added system. 相似文献
183.
184.
Shujun Su 《Journal of Molecular Structure》1998,430(1-3):137-148
The potential energy hypersurface of the ground triplet states of the BNO-BON-NBO system has been investigated using traditional ab initio electronic structure theory. The molecules studied have the molecular formula BON and include three linear and three angular species, and two transition states for the isomerization of an angular N-B-O to an angular B-O-N and a linear B-NO, respectively. All stationary points on the BNO-BON-NBO isomerization potential energy surface have been characterized employing UMP2, UMP4, and Gaussian-2 (G2) theory with the 6-311G(d), 6-311G(2d), and TZ2P basis sets. The isomerization for an angular N-BO to the linear B-NO has a lower energy barrier than that of the former to an angular B-ON. Energetics are presented with G2 energies. Two sets of resonance structures for both bent B-NO (boron nitrosyl) and B-ON (boron isonitrosyl) were proposed and the bonding in the two species was analyzed. For the purpose of comparison, the density functional theory based hybrid methods B3LYP/6-311G(d) and B3LYP/TZ2P have also been applied to both geometry optimization and single-point calculations. It is found that the B3LYP prediction of the nature of the linear B-O is contradictory to that made by all MPn(n = 2 and 4) calculations. The cause for this contradiction is discussed. 相似文献
185.
四核钴羰基簇合物Co4(CO)8(μ-CO)2(μ4-PSR)2的合成和晶体结构 总被引:1,自引:0,他引:1
The title compounds Co4(CO)8(μ-CO)2 (μ4-PSR) [R=-CH3, -C2H5, -C(CH3)3,-(CHa)4CH3] were synthesized by the reaction of Co2(CO)8 with RSPCl2. They were characterized by IR, 1HNMR, elemental analysis. The crystal and molecular structure of Co4(Co)8(μ-CO)2 (μ4-PSC2H5) has been determined by single crystal diffraction method. Crystal data: monoclinic, space group P21 /c, with a=8-445(3), 6=8.562(3), c= 17.125(6)Å, β=104.26 (3)' 9 V=1200.1Å3, Z=2, Dc=1.937gcm-3. Its molecular structure contains an octahedral Co4P2 skeleton which consists of a rectangular four cobalt atoms core and the Co4 core is capped above and below by two quadruply bridging PSR ligands. 相似文献
186.
Ting Wang Yan-Qiang Wang Yan-Lei Su Zhong-Yi Jiang 《Journal of membrane science》2006,280(1-2):343-350
A new random copolymer was synthesized by reacting hydrophilic N,N-dimethyl-N-methacryloxyethyl-N-(3-sulfopropyl) (DMMSA) with hydrophobic butyl methacrylate (BMA) through a conventional radical polymerization. The as-prepared sulfobetaine copolymer (DMMSA–BMA) was blended with polyethersulfone (PES) to fabricate antifouling ultrafiltration membrane for BSA separation. The X-ray photoelectron spectroscopy analysis of blend membranes revealed concentration of sulfobetaine groups at the membrane surfaces that endowed the membrane with higher hydrophilicity and better antifouling property. For the membrane with 8.0 wt% DMMSA–BMA copolymer concentration (No. 5), irreversible fouling has been considerably reduced and the flux recovery rate of the blend membrane reached as high as 82.8%. Furthermore, the blend membrane could effectively resist BSA fouling in a wide pH range from 4.0 to 8.0. 相似文献
187.
By using molecular dynamics simulation, the dynamic behaviors of particle permeation through a four-helix-bundle model channel are studied. The interior cavity of the four-helix-bundle provides the "routes" for particle permeation. The main structural properties of the model channel are similar to those that appear in natural four-helix-bundle proteins. It is found that the interior structure of the model channel may greatly influence the permeation process. At the narrow necks of the model channel, the particle would be trapped during the permeation. There is a threshold value for the driving force. When the driving force is larger than this threshold value, the mean first permeation time decreases sharply and tends to be saturated. Increasing the temperature of either the model channel or the particle reservoir can also facilitate the permeation. Enhancing the interaction strength between the particle and monomer on the four-helix-bundle model chain will hinder the permeation. Hence, the electrical current which is induced by the particle permeation is a function of the driving force and temperature. It is found that this current increases monotonically as the strength of the driving force or the temperature increases, but decreases as the interaction strength between the particle and monomer increases. It is also found that the larger the friction coefficient, the slower the permeation is. In addition, the multiparticle (or multi-ion) permeation process is also studied. The permeation of multiparticle is usually quicker than that of the single particle. The permeation of particle through a five-helix-bundle shows similar properties as that through a four-helix-bundle. 相似文献
188.
Yu P Lin Y Xiang L Su L Zhang J Mao L 《Langmuir : the ACS journal of surfaces and colloids》2005,21(20):9000-9006
This letter describes the formation and possible electrochemical applications of molecular films of water-miscible imidazolium-based ionic liquids (ILs) on glassy carbon (GC) electrodes. X-ray photoelectron spectroscopy (XPS) and electrochemical results indicate that the water-miscible ILs used in this study can interact with the GC electrode and form molecular films on the electrode surface. The formed molecular films are found to possess striking electrochemical properties such as electrocatalysis toward ascorbic acid (AA) and the capability to facilitate direct electron transfer of horseradish peroxidase (HRP). This demonstration would pave the way for new electrochemical applications of water-miscible ILs and is envisaged to be useful for the investigation of the electrochemical properties of water-miscible ILs in aqueous media provided the same counteranion is used as the supporting electrolyte. 相似文献
189.
土壤中绿黄隆残留量分析方法的研究 总被引:2,自引:0,他引:2
本文确立了土壤中绿黄隆残留量的间接气相色谱分析方法,用0.15mol/L NaHCO3提取土样,二氯甲烷洗涤初步纯化后,在水浴上加热水解,再用二氯甲烷萃取,弗罗里硅土柱净化,最后用气相色谱-电子捕获检测器检测水解产物邻氯苯磺酰胺。土壤中添加回收率78.5%-90.8%,检测极限0.3ng/g。 相似文献
190.
Two novel coordination polymers of Co(II) with dicyanamide (dca) were obtained by the addition of ancillary ligands of pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo) into the Co-dca binary system, respectively. Co[N(CN)(2)](2)(pzdo) (1) crystallizes in the orthorhombic space group of Pnnm (No. 58) with a = 9.4699(5) A, b = 14.9984(3) A, c = 7.4313(7) A, and Z = 4, while Co[N(CN)(2)](2)(mpdo) (2) is in the monoclinic space group C2 (No. 5) with a = 16.5391(4) A, b = 9.6065(2) A, c = 7.5001(2) A, beta = 105.779(1) degrees, and Z = 4. Both complexes contain similar two-dimensional triangular Co-dca layers, which offer rare examples of mixed 1,5-mu- and mu(3)-dca bridging coordination polymers with long-range ferromagnetic ordering below ca. 2.5 K. 相似文献