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101.
1INTRODUCTIONRecentlyorganicnonlinearoptical(NLO)materialsarebeingdevelopedforfre-quencyconversionoflaserinopto-electrics-Especiallybluelightisrequiredforopti-calmemoryofhighdensityrecording.Becauseadiodelaserisusedasalightsource,thenonlinearmaterialswhichhaveextremelyhighvalueofNLOcoefficientsandthetransmissionofblueregionarenecessary.Sincethesecond-orderNLOpropertyoforganiccompoundisderivedfromconjugateddelocalizedrrelectrons,thecompoundswhichhavebeenreportedhavefocusedonthenitroanil… 相似文献
102.
Paul Ruelle Michel Buchmann Hô Nam-Tran Ulrich W. Kesselring 《Journal of computer-aided molecular design》1992,6(5):431-448
Summary The thermodynamics of mobile order is applied to predict the aqueous solubility of liquid and solid aliphatic and polycyclic aromatic hydrocarbons. The solubility values are mainly determined by the magnitude of the hydrophobic effect. However, contrary to the solubilities of the alkanes, the solubilities of polycyclic aromatic hydrocarbons in water predicted in absence of solute-solvent hydrogen (H) bonds are systematically too low. This shows the contribution of weak specific interactions between the OH groups and the electrons of the aromatic substances. According to the theory, these interactions are characterized by a stability bility constant Ko which can be derived from solubility data. At 25°C, this constant amounts to 80 cm3/mol, the order of magnitude of which can be explained by the competition of these intermolecular bonds with the rather weak self-association bonds in the secondary chains of water. 相似文献
103.
K. Benmansour 《European Polymer Journal》2003,39(7):1443-1449
In order to determine the counter-anion effect on conductivity of poly[N-(3,6,9-trioxadecyl)-4-vinylpyridinium)] backbone in aqueous solutions, a set of three polyelectrolytes with three different counter-ions: poly[N-(3,6,9-trioxadecyl)-4-vinylpyridinium]bromide P4VP164Br and its chlorate and tosylate derivatives P4VP164ClO4 and P4VP164Ts respectively, were prepared by spontaneous polymerization of 4-vinylpyridine. This method gives a grafted polyelectrolyte having a positive charge on each pyridinic moiety on the backbone. The conductivities of cationic polyelectrolyte aqueous solution were determined in the concentration range from 10−4 to 10−2 M at 25 °C. The variation of the conductivity versus concentration of the investigated system exhibits a typical polyelectrolyte behavior. The polycation mobility was found to be dependent on the counter-anion nature. Thus, the polyelectrolyte conductivity increases with the ion size. This shows that big ions are weakly or not associated to the backbone.In order to confirm this steric hindrance, we have considered the conductivities of these three anions Br−, ClO4− and Ts− in their sodium salts, both alone and in the presence of 3,6,9-trioxadecanol (PEO164) free chains. In the two cases, the conductivities decrease in the order ΛBr>ΛClO4>ΛTs.These results suggest that counter-ion mobility is mainly influenced by steric effect PEO164 grafted chains.Values of the conductivity predicted from Manning rod-like polyelectrolyte model were compared with our experimental results. 相似文献
104.
F. Meyer J. Dupré C. Meyer C. Lambeau M. De Vleeschouwer J. -G. Lahaye A. Fayt 《International Journal of Infrared and Millimeter Waves》1982,3(1):83-95
The 5 band of methylacetylene has been studied simultaneously by means of CO2 Laser Stark spectroscopy and high resolution infrared absorption spectroscopy (0.012 cm–1). The primary aim of this work was to assign all the Stark coïncidences. Effective vibration-rotation parameters and the dipole moment of the v5=1 state have been determined. 相似文献
105.
The anomeric effect has been studied for a variety of compounds using the MM4 force field, and also using MP2/6-311++G(2d,2p) ab initio calculations and experimental data for reference purposes. Geometries and energies, including conformational, rotational barriers, and heats of formation were examined. Overall, the agreement of MM4 with the experimental and ab initio data is good, and significantly better than the agreement obtained with the MM3 force field. The anomeric effect is represented in MM4 by various explicit terms in the force constant matrix. The bond length changes are accounted for with torsion-stretch elements. The angle changes are accounted for with torsion-bend elements. The energies are taken into account with a number of torsional terms in the usual way. A torsion-torsion interaction is also of some importance. With all of these elements included in the calculation, the MM4 results now appear to be adequately accurate. The heats of formation were examined for a total of 12 anomeric compounds, and the experimental values were fit by MM4 with an RMS error of 0.42 kcal/mol. 相似文献
106.
Three new metabolites, kunzeanones A (1), B (2), and C (3), along with three known compounds, cryptostrobin (4), (+)-spathulenol (5), and (−)-globulol (6), were isolated from the non-polar fraction of the dried leaves of Kunzea ambigua (Myrtaceae), which shows ichthyotoxicity toward a small fish, medaka. The structures of these new compounds were elucidated as condensates of alkylated phloroglucinol with methylflavanone and germacrane-type sesquiterpene, respectively, on the basis of spectral analyses including 1-D and 2-D NMR spectra. The stereochemistries of kunzeanones A and B were determined by X-ray crystallographic analysis. A sesquiterpene, (+)-spathulenol (5), among the isolates was characterized as the ichthyotoxic principle of the extract. 相似文献
107.
Tarek M. El-Gogary Mostafa A. Diab Shreen F. El-Tantawy 《Monatshefte für Chemie / Chemical Monthly》2006,137(8):1027-1042
Summary. Equilibrium constants and molar extinction coefficients for 1:1 charge-transfer complexes between 2-hydroxyaniline (HA), 5-chloro-2-hydroxyaniline (CHA), and 4-bromo-2,6-dimethylaniline (BMA) as donors and iodine, as a typical σ-acceptor were determined spectrophotometrically in chloroform, dichloromethane, and
carbontetrachloride solutions. Spectral characteristics and formation constants are discussed in terms of donor molecular
structure and solvent polarity. The stoichiometry of the complexes was established to be 1:1. For this purpose, optical data
were subjected to the form of the Rose-Drago equation for 1:1 equilibria. Electronic absorption spectra of the studied anilines were measured in different solvents. Spectral
data were reported and band maxima were assigned to the appropriate molecular orbital transitions (π–π* and n–π* electronic transition). Solvent effects on the electronic transitions were discussed. Optimized geometry of the studied anilines
was obtained at B3LYP/6-31 + G(d). The effect of the electronic factors of the substituents on the geometrical parameters
of the ring has been explored. Geometrical values of the ring deviate from the regular hexagonal ring. Intramolecular H-bonds
in HA and CHA have been computed at B3LYP/6-31 + G(d) and MP2/6-31 + G(d) levels. The H-bonding distance was calculated to be 2.105 ? in
HA and 2.127 ? in CHA.
Abstracted from her M.Sc. thesis 相似文献
108.
This paper simulates a kind of new sub-50 nm n-type double gate MOS nanotransistors by solving coupled Poisson-Schrödinger equations in a self-consistent manner with a finite element method, and presents a systematic simulation-based study on quantum-mechanical effects, gate leakage current of FinFETs. The simulation results indicate that the deviation from the classical model becomes more important as the gate oxide, gate length and Fin channel width becomes thinner and the Fin channel doping increases. Gate tunneling current density reduces with the body thickness decreasing. Excessive scaling increases the gate current below Fin thickness of 5 nm. The gate current can be dramatically reduced beyond 1017 cm−3 with the Fin body doping increasing. In order to understand the influence of electron confinement, quantum mechanical simulation results are also compared with the results from the classical approach. Our simulation results indicate that quantum mechanical simulation is essential for the realistic optimization of the FinFET structure. 相似文献
109.
110.
通过仿真计算分析了激光在光束控制系统通道内传输所产生的热效应及其对远场光束质量的影响。激光传播由近轴波方程描述,用快速傅里叶变换技术求解;激光热效应引起的流场密度变化采用完全Navier-Stokes方程计算。计算给出了不同波长、不同吸收系数条件下的远场光斑情况。计算结果表明,在典型的工作条件和状态下,较高能量激光在光束控制系统通道内产生的热效应影响不容忽视,它会明显降低远场目标处的能量集中度,增大光斑的发散。 相似文献