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31.
32.
The power dependence of the optical poling process of a new azo chromophore in the polymethylmethacrylate matrix at room temperature has been investigated. The existing theory is found to be inconsistent with the experiment. A simple model based on the rate equation is proposed to describe the writing process of the chromophore/polymer system. The measured growth rate and the plateau second-harmonic generation intensity as induced by all optical poling are found to be in good agreement with the prediction of the simple model. 相似文献
33.
Potential energy functions suitable for the (Cs1–xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy - to -cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated. 相似文献
34.
The interaction of pinacyanol chloride(PC) with nucleic acids has been investigated by a series of experiments.Extensive hypochromism,appreciable peak shifts,isosbestic points and new peaks of the product of binding to nucleic acids in the spectra were observed.They showed that the interaction between PC and nucleic acids occurred.The results from absorption spectra of DNA,DNA melting,electrophoresis and fluorescence polarization studies have indicated that PC binds to DNA in nonintercalative way.Consistent with the nonintercalation,the studies of fluorescence titration and absorption titration specified that the binding of PC to nucleic acids occurred by an outside stacking binding,in which nucleic acids served for acting templates,The fact that the new absorption peaks of bound PC at ca,485nm are just close to the absorption bands of Haggregate of PC at high concentrations without DNA further supports the outside stacking binding mode,In addition,other evidence indicated that the interaction between PC and nucleic acids is not purely electrostatic. 相似文献
35.
用密度泛函B3LYP方法对7种3-(3'-吡啶基)-6-芳基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑分子进行全优化, 所有化合物都是平面分子. 计算了分子的垂直电子亲和势(VEA)、绝热电子亲和势(AEA)、分子内重组能以及绝对硬度等相关能量, 结果显示化合物的HOMO 与LUMO能级可通过连接不同取代基进行调节, 变化幅度为0.346~1.10 eV. 分子内重组能证实3-(4'-氰基-3'-吡啶基)-6-芳基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑是很有前途的电子传输材料, 不同取代基所对应的化合物分子内重组能也不同. 绝对硬度数据与分子内重组能都表明, 化合物E, G难于传输电子. 用TDDFT方法计算了化合物A, B和C的吸收光谱, 与实验值相比, 最大吸收峰的差值在3~10 nm之间. 相似文献
36.
The US National Institute of Standards and Technology (NIST) participated in an international interlaboratory study under
the auspices of the Consultative Committee for Amount of Substance (CCQM) for the determination of 19-norandrosterone (19-NA)
in urine, the principal metabolite of nandrolone and certain other synthetic testosterone substitutes banned for use by the
World Antidoping Agency (WADA). Prior to this study, NIST developed a candidate reference measurement procedure based upon
isotope dilution liquid chromatography/tandem mass spectrometry. This method was applied to a urine sample distributed to
the participants in the study by the Australian National Measurement Institute, Pymble, Australia (NMIA). The NIST results
were in very good agreement with those from the other participants, all of whom used methods based upon gas chromatography/mass
spectrometry. All known significant sources of uncertainty were evaluated, resulting in a relative expanded uncertainty of
less than 5% (coverage factor k = 2). 相似文献
37.
(C2H10N2)[BPO4F2] — Strukturbeziehungen zwischen [BPO4F2]2— und [Si2O6]4— Colourless crystals of (C2H10N2)[BPO4F2] were prepared from mixture of ethylendiamine, H3BO3, BF3 · C2H5NH2, H3PO4 and HCl under mild hydrothermal conditions (220 °C). The crystal structure was determined by single crystal methods (triclinic, P1¯ (no. 2), a = 451.85(5) pm, b = 710.20(8) pm, c = 1210.2(2) pm, α = 86.08(1)°, β = 88.52(2)°, γ = 71.74(1)°, Z = 2) and contains infinite tetrahedral zweier‐single‐chains {[BPO4F2]2—} which are isoelectronic (48e—) with the polyanions {[Si2O6]4—} of the pyroxene family. 相似文献
38.
We present a new set of V–V rate coefficients for vibrational levels 0–5 in H2 at 300 K, measured using a stimulated Raman–spontaneous Raman pump/probe apparatus. The measured rate of the non-resonant process, H2(v = 1) + H2(v = 1) → H2(v = 0) + H2(v = 2), is consistent with the previously reported experimental value of Kreutz et al. However, semi-classical predictions of such non-resonant processes, using the identical inter-molecular potential and methodology to that given by Cacciatore and Billing, results in rates which are too slow, by a factor of approximately 3. For the “resonant” V–V process, H2(v = 1) + H2(v = 0) → H2(v = 0) + H2(v = 1), the semi-classical rate is found to be too slow by an even larger factor, of approximately 30, compared to the experimental rate, but consistent with the previously reported experimental result of Farrow and Chandler. Further, unlike the semi-classical model prediction in which the (1, 1 → 2, 0) process rate is predicted to exceed that of the (1, 0 → 0, 1) process, the experimental data shows it to be a factor of approximately 2.5 less, suggesting that semi-classical methods that treat the rotational motion classically are unsuitable for the highly anharmonic H2 molecule. The ratio of pure rotation and rotation–vibration Raman cross sections for scattering from levels 0 and 1 is also determined, with results which agree with calculations of Schwartz and LeRoy, but are somewhat larger than previous experimental results of Cureton. 相似文献
39.
The synthesis of derivatives of 3-β-D-xylopyranosyl-1,2,4-oxadiazolesis accomplished by condensing protected β-D-xylopyranosyl amidoxime with acidanhydrides or various substituted benzoyl chlorides in good yield.Thestructures of now derivatives were identified by spectra and elemental analysis.The stability of 1,2,4-oxadiazole ring and mechanism of cyclization were.investigated. 相似文献
40.
Tai Yup Chang 《International journal of quantum chemistry》1971,5(4):469-473
The relativistic long-range intermolecular interaction energy term of Mavroyannis and Stephen is estimated for some amino acids by using optical rotatory dispersion data and for hexahelicene by using theoretical values of excitation energies and rotational strengths. The result shows that the interaction energy may be significant for the interaction between some essentially dissymmetric chromophores such as hexahelicene, but that it is unimportant for other cases. 相似文献