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61.
A new hydrophilic copolymer having three kinds of hydroxyl groups, i.e. primary OH on -hydroxy allyl alcohol component, secondary OH on cyclic hemiacetal component and tertiary OH on -hydroxy acrylate component, was prepared by reducing a ‘polylactone’, poly(1-oxa-2-oxobutane-1,4:3,3-tetrayl), with NaBH4 in mixed solvents containing an alcohol. The structural analyses were performed by the solution 1H NMR and the solid state 13C NMR spectroscopies of the reduced samples. The composition of the three components turned out to be variable to the alcohol species used for the mixed solvent. 相似文献
62.
采用PM 3半经验方法对肾上腺素和二甲亚砜与肾上腺素形成的 1∶1复合物的结构进行了几何优化 .在此基础上用密度泛函理论 (DFT)的B3LYP方法 ,分别在 6 31G、6 31G 、6 31+G 基组水平上进行了精确计算 ,并通过单点能计算考察了它们之间在形成各种复合物前后的能量和分子结构参数变化特点 .在各基组水平上所有物种的能量均进行零点振动能 (ZPVE)校正 .计算结果表明 ,二甲亚砜与肾上腺素能形成 6种稳定的复合物 ,在这些复合物中都具有较强的氢键作用 .计算结果能够解释有关实验现象 相似文献
63.
64.
A. Filarowski A. Koll A. Kochel J. Kalenik P. E. Hansen 《Journal of Molecular Structure》2004,700(1-3):67-72
The crystal structures of two ortho-hydroxy ketones (5-chloro-2-hydroxyacetophenone (I K) and 3,5-dichloro-2-hydroxyacetophenone (II K)) have been determined with X-ray diffraction at 100 K. A comparison of steric effects on properties of pseudoaromatic hydrogen bonds in ortho-hydroxy acetophenone and ortho-hydroxy ketimines have been carried out with the application of crystallographic data.
Nuclear quadrupole resonance (NQR) spectra have been measured and interpreted. 相似文献
65.
66.
67.
Qiji J. Zhu 《Set-Valued Analysis》1998,6(2):171-185
Several different basic tools are used for studying subdifferentials. They are a nonlocal fuzzy sum rule in (Borwein et al., 1996; Zhu, 1996), a multidirectional mean value theorem in (Clarke and Ledyaev, 1994; Clarke et al., 1998), local fuzzy sum rules in (Ioffe, 1984, 1990) and an extremal principle in (Kruger and Mordukhovich, 1980; Mordukhovich, 1976, 1980, 1994). We show that all these basic results are equivalent and discuss some interesting consequences of this equivalence. 相似文献
68.
The subject of spectral distribution methods where one derives and applies the locally smoothed forms of observables in nuclei
is briefly reviewed. It is well understood that the local forms (with respect to energy) of the level density function, expectation
values and strength densities are Gaussian, linear (or ratio of Gaussians) and a bivariate Gaussian respectively. To accomodate
symmetries in the above forms, one has to deal with multivariate distributions in general; for example the angular-momentum
(J) decomposition leads to a bivariate Gaussian form for the level density. These results extend to indefinitely large spaces
by method of partitioning and they generate convolution forms. The origin of these remarkable spectral properties is discussed
and shell model examples are given to substantiate their applicability to nuclear systems. Spectral distribution theory is
a practical, usable theory because the smoothed forms are defined in terms of traces of low particle-rank operators, and the
trace information propagates. Finally we discuss the application of the spectral methods for a wide range of nuclear problems;
these include binding energies, orbit occupancies, electromagnetic andβ-decay sum rule quantities, analysis of operators, symmetry breaking, numerical level densities, and determination of bounds
on time-reversal non-invariant part of nucleon-nucleon interaction. 相似文献
69.
Xu Zhang Dongfeng Xue Meinan Liu Henryk Ratajczak Dongli Xu 《Journal of Molecular Structure》2005,754(1-3):25-30
On the basis of the crystallographic characteristics of lithium niobate (LN) crystals, Law of Bravais and Pauling's third rule (i.e. Polyhedral Sharing Rule) are employed with the aim to find the relationship between the crystal structure and morphological faces of LN powders. In order to validate our analytical results, we have successfully synthesized LN powders and measured the corresponding X-ray powder diffraction. Our results show that the structural analysis is consistent with the experimental data and is helpful and effective for us to control the single-crystal growth and to design superstructures at the specific plane, starting from the viewpoint of the microscopic behaviors of constituent chemical bonds and polyhedra in the crystallographic frame. 相似文献
70.
ZHU Hai-Xia YAN Shi-Lei 《理论物理通讯》2004,42(11)
We study the ferromagnetic properties of spin-1 system, which is considered in the frame of the bond dilution and random positive or negative anisotropy Blume-Capel model in the effective field theory and a cutting approximation. The investigation of phase diagrams displays some rich properties of the trajectory of tricritical point, reentrant henomena at low temperatures. Under certain both bond concentrations and random negative anisotropy, there are new transition lines of double tricritical points. So special emphasis is placed on the influence of the bond dilution and random anisotropy on phase diagrams. The magnetizations of the system are also discussed. Some results have not been evealed in previous reports. 相似文献