共查询到20条相似文献,搜索用时 703 毫秒
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钕、铽(Ⅲ)硝酸盐、水杨醛乙二胺双席夫碱、二甲亚砜三元配合物的NMR研究 总被引:1,自引:1,他引:0
用NMR的方法研究了新型稀土配合物:钕、铽(Ⅲ)硝酸盐与N,N-二亚水杨基乙二胺双席夫碱、二甲亚砜三元配合物的结构,并利用二维质子NOE谱和异核多量子相关谱完全归属了它们的质子和13C信号. 相似文献
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纯位移核磁共振氢谱及其应用 总被引:1,自引:0,他引:1
J耦合引起的核磁共振(NMR)信号多重裂分的数目和耦合常数反映了磁性原子核之间的化学键数目和空间位置信息,是研究分子结构的重要依据之一.但是当分子中磁性原子核数目增加时,NMR谱图特别是一维核磁共振氢谱(1D ~1H NMR)中,J耦合所致的多重裂分造成谱图重叠,严重干扰结构指认和定量分析.利用纯位移(亦称宽带同核去耦)~1H NMR谱图可以消除J耦合效应(即将相邻质子间耦合所引起的多重裂分融合成一个单峰),得到与去耦碳谱相似的、只含化学位移信息的谱图.该文首先介绍了三种最受关注的获取纯位移核磁共振氢谱技术——BIRD、ZS和PSYCHE的基本原理,随后综述了纯位移~1H NMR谱图的典型应用. 相似文献
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用选择照射方法研究了N-甲基异靛蓝(isoindigatin)在(CD_3)_2CO、CDCl_3、DMSO-d_6溶剂中及重水交换后的~1H NMR谱。得到了化学环境极为类似的两芳环质子在不同溶剂中的NMR谱线归属和偶合常数。 相似文献
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在强场耦合图像中,采用双自旋-轨道耦合(SO)参量模型建立了过渡族3d2(3d8)离子的三角对称下全组态光谱能级和电子顺磁共振(EPR)公式.与经典的晶体场理论(仅考虑中心金属离子的自旋-轨道耦合作用)相比较,该公式还包括了配体离子的自旋-轨道耦合作用的贡献,这一模型在应用于计算共价性较强的晶体光谱和电子顺磁共振谱可得到合理的结果.作为验证,用完全对角化方法研究了品体NiX2(X=Cl,Br,I)的光谱和电子顺磁共振谱,结果表明,理论与实验很好地符合.建立的全组态谱能级和电子顺磁共振公式为更精确地计算光谱和电子顺磁共振谱提供了一条可行方法. 相似文献
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用MSL—400核磁共振(NMR)波谱仪记录了尼龙6的~(13)C交叉极化魔角旋转(CP/MAS)NMR谱,发现固态下ω碳原子有两个峰,尼龙6记为ω_1和ω_2。在同一样品的~(13)C NMR溶液谱中,这两个峰合并成一个峰,证明固态尼龙6中两种晶区是共存的。在固态,ω_2峰比ω_1峰向高场偏移2.2ppm。测量了尼龙6—系列不同接触时间的CP/MAS NMR谱以研究动态行为。用SIMPLEX非线性最小二乘法拟合技术计算了交叉极化速率和质子T_(1ρ)~H用Ngai公式计算了固态尼龙6的运动参数。 相似文献
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利用二维核磁共振交换谱(2DEXSY)研究了三种天然产物的羟基质子与水的交换,三种天然产物分别含有四到八个羟基质子.较为简单的几何平均法(GA)被用来进行数据处理.GA法在假定体系和实际体系中,与全矩阵分析和初级速率近似比较,结果尚好。 相似文献
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The spatial distributions of transition radiation from relativistic particles entering and exiting the edge of a dihedral
angle formed by perfectly conducting flat surfaces have been investigated. The angular distributions of the radiation intensity
in dihedral angles with various opening angles have been calculated. The angular distributions of forward radiation (when
the particle exits the dihedral angle) and backward radiation (when the particle enters the dihedral angle) are shown to differ
significantly. 相似文献
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The torsional barriers and nonlinear optical properties for all phenylpyridine molecules were calculated by using Hartree-Fock
(HF) theory and Becke three-parameter functional (B3LYP) hybrid approaches within the density functional theory framework
with the 6-31++G(d, p) basis set, and via the GAUSSIAN 98W. The torsional barrier computations show that dihedral angle between
the two rings increases with the number of H-H vicinal interactions and torsional barriers with dihedral angles for 3-, 4-phenylpyridines
are too similar for both HF and B3LYP level calculations. Also, HOMO-LUMO energy gaps, polarizabilities, anisotropy of polarizabilities,
and static hyperpolarizabilities are calculated as a function of dihedral angle between benzene and pyridine rings. The study
reveals that the phenylpyridines show very low nonlinear optical properties. The calculated torsional barrier, equilibrium
dihedral angle and molecular dipole moment results for these molecules were compared with available experimental and other
results determining from different computational methods. 相似文献
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The spatial distribution of the field of transition radiation generated by a relativistic particle flying into a dihedral angle formed by perfectly conducting plane surfaces is determined. The cases when particles are injected from the edge and from a plane of the dihedral angle are considered. The angular distributions of radiation intensity in dihedral angles of different values are calculated. 相似文献
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Quantum chemical calculations have been employed to study the molecular effects produced by \(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) optimised structure. The theoretical parameters of the transparent conducting metal oxides were calculated using DFT / B3LYP / LANL2DZ method. The optimised bond parameters such as bond lengths, bond angles and dihedral angles were calculated using the same theory. The non-linear optical property of the title compound was calculated using first-order hyperpolarisability calculation. The calculated HOMO–LUMO analysis explains the charge transfer interaction between the molecule. In addition, MEP and Mulliken atomic charges were also calculated and analysed. 相似文献
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An acute retroreflector having dihedral angles of 45, 60 and 90 deg exactly reflects incident rays in the opposite direction.
Beam pattern or wave front of the reflected light of the acute retroreflector can be controlled by tuning dihedral angles.
We present here a new method for calculating the reflected wave front of the acute retroreflector, in which the wave front
is calculated with high accuracy and in a shorter calculation time than by the conventional ray trace method. 相似文献
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Reinhold Wintersteiger Magda H. Barary Fawzy A. El-Yazbi Suzy M. Sabry Abdel-Aziz M. Wahbi 《光谱学快报》2013,46(10):1447-1460
Abstract Two easy to handle, sensitive and specific fluorimetric methods for the detection and determination of morphine in codeine are described. In method A the codeine sample investigated is treated with alkaline potassium ferricyanide, whereby morphine when present will produce the fluorescent dimer pseudomorphine. In method B, the codeine sample is thermally treated with gaseous ammonia on a chromatographic plate where morphine, if present, is converted to a highly fluorescent derivative. The limits of detection were 10 ng and 20 ng for methods A and B respectively. 相似文献
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The image method is used for determining the field of transient radiation emitted by a charged particle intersecting a dihedral angle formed by ideally conducting charged planes. The spectral-angular distributions of radiation intensity in a dihedral angle with different corner angles are calculated. The effect of the direction of motion of the particle and of the position of the point at which the particle intersects the plane on radiation parameters is considered. Transient radiation distributions in a trihedral angle are also obtained. 相似文献
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A rapid, accurate and precise PMR method is presented for the quantitative determination of codeine and codeine phosphate as bulk drugs and in tablet dosage form. The determination is based on the integration of the C-3 methylprotons or the two aromatic protons of codeine or its salt relative to that of the nine protons of t-butanol. Standard deviations of ± 1.39, 0.27 and 0.65% were obtained for codeine, codeine phosphate bulk drug and codeine phosphate tablets respectively. The method furnishes a specific means of identification of codeine as well as of the simultaneous detection and possible determination of morphine; thus fulfilling one of the most important pharmacopeial requirements for the purity of codeine. 相似文献
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In this paper we calculated the phonon density of states and the neutron scattering factor in a model of a random polymer chain embedded as a self-avoiding walk on a diamond lattice by using the equation of motion method of Green's function. The Iiadltonian of the mdel includes stretching force, bending force and dihedral force. The result showea that the gap near ω=0 disappeared,which is in good agreement with experiment. It is also found that peaks of the spectrunr at low frequencies are sensitive to the degree of crystallization. This indicates that they are related only to the vibration of the crystalline region. 相似文献