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141.
A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter- and intramolecular polarization are handled within a single scheme. An analytical formula for removing intramolecular polarization from a set of atomic multipoles for an arbitrary static structure or conformation is given. With the help of the intramolecular polarization, these permanent atomic multipoles can then be applied in modeling alternative conformations of a molecule. Equipped with this simple technique, one can derive transferable electrostatic parameters for peptides and proteins using flexible model compounds such as dipeptides. The proposed procedure is tested for its ability to describe the electrostatic potential around various configurations of the N-methylacetamide dimer. The effect of different intramolecular polarization schemes on the accuracy of a force field model of the electrostatic potential of alanine dipeptide is investigated. A group-based scheme for including direct intramolecular polarization is shown to be most successful in accounting for the conformational dependence of electrostatic potentials. 相似文献
142.
116例冠心病患者血清中钙镁钡铝锶含量的研究 总被引:1,自引:0,他引:1
测定116例冠心病患者血清中钙,镁,钡,铝和锶的含量并与正常值比较,常量元素钙,镁和微量元素锶降低,而微量元素钡和铝升高,它们之间的差异都有显著或高度显著性。P〈0.05或P〈0.01。 相似文献
143.
144.
The application of polyfluorenes in polymeric light-emitting diodes has been hampered because of the charge injection difficulties and the troublesome formation of a tailed emission band at long wavelengths (>500 nm) during device fabrication and operation, leading to both a color instability and reduced efficiency. The incorporation of the phenothiazine units has been proven to significantly enhance the hole injection and charge carrier balance and at the same time efficiently suppress the keto defect emission. In this contribution, we apply quantum-chemical techniques to investigate poly[10-(N-(2'-methyl)phenothiazine-3,7-diyl) and its fluorene copolymer poly[10-(N-(2'-methyl)phenothiazine-3,7-diyl)-co-alt-2,7-(9,9-dimethylfluorene)] (PFPTZ) and gain a detailed understanding the influence of phenothiazine units on the electronic and optical properties of fluorene derivatives. Density functional theory (DFT) and time-dependent DFT approaches are employed to study the neutral molecules, HOMO-LUMO gaps (Delta(H-L)), the lowest excitation energies (E(g)'s), positive and negative ions, as well as the IPs and EAs, focusing on the superiority of the electronic and optical properties attributed to the introduction of electron-donating moiety phenothiazine (PTZ) through comparing with pristine polyfluorene. The outcomes show that the highly nonplanar conformation of phenothiazine ring in the ground state preclude sufficiently close intermolecular interactions essential to forming aggregates or excimers. Furthermore, the HOMO energies lift about 0.4 eV, and thus, the IPs decrease about 0.3 eV in PFPTZ, suggesting the significant improved hole-accepting and transporting abilities, due to the electron-donating properties of phenothiazine ring by the presence of electron-rich sulfur and nitrogen heteroatoms and highly nonplanar characters, resulting in the enhanced performances in both efficiency and brightness compared with pristine polyfluorene. In addition, even though the introduction of electron-donating moiety PTZ onto fluorene leads to a slight bathochromic shift in absorption and emission spectra, the copolymer still exhibited strong blue emission. 相似文献
145.
A sensitive LC-MS-MS method for the direct determination and quantification of 15 fluorobenzoic acids (FBAs) was developed. FBAs are used as conservative tracers for hydrological modelling of water flow and in studies of pesticides and other xenobiotic compounds. The use of FBAs is discussed in relation to other tracers (bromide, chloride, uranine). The method covers mono-substituted fluorobenzoic acid, difluorobenzoic acid, trifluorobenzoic acid, and tetrafluorobenzoic acid. The general detection limit in ground water was 1 microg/l using electrospray ionisation and 20 microg/l using atmospheric pressure chemical ionisation. Analysis time was less than 10 min, small sample volumes were needed and no clean-up was required. 相似文献
146.
Li Yan Liang Shao Ping Ren Yi Quan Zheng Man Geng Lu Guangzhou Institute of Chemistry Chinese Academy of Sciences Guangzhou China Key Laboratory of Polymer Materials for Electronics Guangdong China Graduate School of the Chinese Academy of Sciences Beijing China 《中国化学快报》2007,18(2):225-228
A series of novel liquid crystalline epoxides with lateral substituents were cured with anhydrides and the cure kinetics was investigated by non-isothermal DSC technique. The results showed that the lengths of lateral substituents have great effect on the value of Ea. The curing reaction became less active, when the liquid crystalline epoxides have long lateral substituents and were controlled by diffusion at the late stage of cure. A nematic structure was observed by POM and XRD. 相似文献
147.
Diglycidyl ether of 4,4′-dihydroxybiphenol (BPDGE) is a liquid crystalline epoxy. The biphenyl epoxy (diglycidyl ether of 3,3′,5,5′-tetramethyl-4,4′-biphenyl, TMBPDGE) has found great applications in plastic encapsulated semiconductor packaging. Phenol novolac (PN) was used as curing agent. The reaction kinetics of BPDGE/PN and TMBPDGE/PN systems in the presence of triphenylphosphine (TPP) were characterized by an isoconversional method under dynamic conditions using differential scanning calorimetry (DSC) measurements. The results showed that the curing of epoxy resins involves different reaction stages and the values of activation energy are dependent on the degree of conversion. The effects of curing temperature on their phase structure have been investigated with polarized optical microscopy and Wide-angle X-ray diffraction. With proper curing process, BPDGE showed a nematic phase when cured with PN. 相似文献
148.
The preparation of a disaccharide 2, Neu5Ac-alpha-(2-->5)Neu5Gc having a alpha-benzyl protecting group at the reducing end, by the coupling of the easily accessible building units 4 and 5 is described. Subsequent deprotection of the coupling adduct led to the isolation of the target compound 2 in high yield. 相似文献
149.
Song Yinjie Zhang Hui Yang Qiaoling Zhao Aimin 《Journal of Radioanalytical and Nuclear Chemistry》1995,198(2):375-384
Two kinds of crystalline zirconium phosphate, - and -ZrP were prepared by direct method, and characterized by means of X-ray powder diffractometry, thermogravimetric analysis and pH titration. The total exchange capacity of -ZrP and -ZrP for Na+ ions determined by pH titration was 8.80 mmol/(g Zr(HPO4)2·6H2O) and 3.80 mmol/(g NH4ZrH(PO4)2·H2O), respectively. The thermodynamic equilibrium constant of exchange reactions on -ZrP and on -ZrP at 25.0°C is 2.5 and 1.1, respectively. Although UO
2
2+
in solution is more preferred by -ZrP than by -ZrP, the selectivity of -ZrP for UO
2
2+
decreases with decreasing pH value while less effect of pH on the amount of UO
2
2+
ions exchanged to -ZrP has been found. It is also interesting to find out that both H+ and NH
4
+
ions in -ZrP can be replaced by UO
2
2+
ions existed in concentrated solution. 相似文献
150.
IntroductionConsiderableattelltionisno\vbeillgpaidtotheCO7refonningof.etha..llto]forseveralreasonst(l)withthedevelopmentofindustrics.moreandnlorcCOZIsabettedintotheatmosphere,leadingto"greenhouseeffect",whichhasbroughtaboutgreatilltcreslallovertheworld.Th… 相似文献