原子结构化学

Especially to atomic structure, chemical bond theory and molecular structure, coordinate chemical compound ,etc.

重点对原子结构、化学键理论与分子结构、配位化合物等进行图片或动画素材的制作。

Finally, direct against several difficult point questions of chemical course teaching, for example: Such micro structure contents as atomic structure , chemical bond and molecular structure ,etc, have integrated research , integrate the achievement studied to apply to teaching.

最后，针对化学课程教学的几个难点问题，例如：原子结构、化学键与分子结构等微观结构内容，进行了整合研究，整合研究的成果应用于教学之中。

Since most of the large molecules containing phosphorus element have double bonds, it is necessary to consider the special structures of double bonds in order to deal with these large systems more accurately. So, based on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method , using separated program, through regression and least-squares optimization , the parameters of atoms and bonds in molecules are determined . By these parameters , the charge distributions and the energy of some molecules containing phosphorus element, especial the fragment of DNA, RNA, are calculated . The results are quite good.

由于这些含磷生物大分子体系都含有双键，为了明确的处理双键，进而更准确的解释带有双键和共轭双键的含磷生物大分子结构与性质的关系，我们以密度泛函理论~([1-4])和电负性均衡原理~([5-9])为基础，应用和开发原子-键电负性均衡方法中的σπ模型，利用最小二乘法，拟合确定了一些分子（含碳、氮、氧、氢以及磷等原子）的各种类型原子及化学键区域的参数，并利用上述参数计算了一些多聚核苷酸的电荷分布以及分子的总能量，进行了讨论，得到的结果可以和从头算相媲美。

When the solution changed from acidic to basic, the chem. shifts of b-15N atom shifted from 366-380 ppm to ~500 ppm, corresponding to an equilibrium shift from hydrazone form to azo anion structure of the dyes.

当样品溶液从酸性转成碱性，β-氮-15原子的化学位移从366-380PPM移到500PPM，相应于从腺型到偶氮阴离子结构。

The analysis results of crystal structure shows that the stoichiometric mononuclear Ni complex molecule C(subscript 37.5H45Cl2N10O12Ni was composed of two mononuclear Ni complex units {Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5, Ni coordinated to the ligand to form hexacoordinated distorted octahedral configuration, and the orbital contribution and atomic net charge results has provided a good testimony for the coordinated condition in the crystal structure.

晶体结构分析表明，Ni单核配合物的化学经验式C37.5H45Cl2N10O12Ni的单胞中含有两个配合物分子{Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5}，Ni与配位原子形成六配位的扭曲八面体结构。ab从头算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符。

The invention is characterized in that the molecule of the polymer adsorption material has a structure in formula I: in the formula, R is selected from the natural polysaccharides with amino groups and hydroxyls and the derivatives thereof or the chemosynthetic polymers, the molecular weight of which is from 6 KD to 500 KD; X is selected from a C0 to C6 paraffinic chain with O atoms, N atoms or OH groups; R1, R2 and R3 are selected from a C1 to C4 alkyl group.

生物医学材料领域中的水溶性阳离子多聚物吸附材料及其应用，包括采用带有氨基或羟基的天然多糖及其衍生物或者化学合成多聚物季铵化反应合成，其特征在于该多聚物吸附材料分子具有式的结构：式中，R选自粘均分子量范围为6KD～500KD的带有氨基或羟基的天然多糖及其衍生物或者化学合成多聚物；X选自含有O原子、N原子或者OH基团的C 0 ～C 6 烷链；R 1 、R 2 、R 3 选自C 1 ～C 4 的烷基。

These compounds are of substantial interest both inviewpoints of theory and practical applications, mainlyunder the stimulus to achieve synthetic models either foractive sites of iron-sulfur proteins or for transitionmetal catalysts. This thesis describes the synthesis, structures andconformations of 51 new iron-sulfur cluster complexes,which have been characterized by elemental analysis andstandard spectroscopic methods. In addition, single-crystalX-ray diffraction analyses were performed for 4 representa-tive new compounds. Reactivities of μ-〓 with mono- and di- Grig-nard reagents derived intermediates toward various organicelectrophilic substrates were studied, along with complexa-tion of arynyl-containing iron-sulfur clusters by 〓Thus, several bridged, non-bridged, monomeric, dimeric,homonuclear, heteronuclear iron-sullfur and iron-sulfur co-balt-carbon cluster complexes were synthesized. A novelreaction and convenient route for the synthesis in highyield of tetranuclear iron complexes 〓 containing atetracoordinated sulfur atom was discovered, whereas aplausible mechanism based on experimental results was propo-sed for the formation of the new cluster type.

鉴于有机铁硫原子簇化学在基础理论发展和应用方面的重要意义，因此我们开展了这一课题的研究，并取得以下主要成果： 1、本文共合成了51个新有机铁硫及含钴碳簇基的有机铁硫原子簇配合物，除用元素分析，NMR，IR，MS法表征其结构和构象外，还用X-光衍射技术测得四个代表性配合物的单晶结构和构象； 2、我们业已发现炔基Grignard试剂同〓可形成一种&开环&与&闭环&中间物的平衡混合物，研究该平衡混合物同各种亲电试剂的反应； 3、研究发现了一种可高产率地形成〓含〓四配位硫挛合簇的新化学反应并对此反应提出了—种有趣的反应机理； 4、首次由1，4-二溴丁烷双Grignard试剂与〓制得一种新型铁硫簇双硫阴离子活性中间体，并进而研究了它的亲核反应性能； 5、找到了通过〓的光化学反应来合成簇合物〓-〓的一条有实用价值的新路线。

The deductive method of atomic spectral terms for equivalent and nonequivalent configurations is the key part of the study of quantum chemistry, structural chemistry and atomic physics.

等效组态和非等效组态原子光谱项的推求方法是量子化学、结构化学和原子物理学研究的重要内容。

Synthesizing new compounds are always the goal of chemist. Recent ly, the progress of the hydrothermal synthesis method is giving a new method to synthesize new compounds. The hydrothermal synthesis method is prefectly applied to synthesizing the tunnling materials, micro-and meso-porous mat erials as well as some new materials, so this method obtained the intrest of che mist.

中文题名含有杂原子的金属－氧簇(V，Mo，W，P，As)的合成与结构副题名外文题名论文作者李亚丰导师裘式纶教授学科专业无机化学研究领域\研究方向学位级别博士学位授予单位吉林大学学位授予日期2002 论文页码总数70，68页关键词金属－氧簇化学多酸化学无机合成化学馆藏号BSLW /2003 /O611 /3 合成新结构和新组成的化合物一直是化学家们的目标，近代水热合成技术的发展为合成亲新化合物提供了一种新的方法，水热由于在合成具有孔道结构、微介孔材料以及一其它一些新型材料具有其它方法无可比拟的优越性，因此，越来越受到人们的重视。

The geometric and electronic structures of the unreduced and reduced Pt-doped ceria with different doping concentration are systematically studied using the first principles method based on the density functional theory with the inclusion of on-site Coulomb interaction.

本文用基于密度泛函理论的第一性原理方法，并考虑了Ce4f电子的在位库仑作用（on-site Coulomb interaction），计算并分析了不同浓度金属Pt掺杂对二氧化铈原子结构、电子结构和化学特性的影响。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。