Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

Rare Earth Doped Polymer Waveguide Materials and Devices

1 Results Rare earth doped waveguide amplifiers and devices have been demonstrated in silica, crystal and other glass hosts. These rare earth doped optical waveguide devices are based on inorganic materials. Many processing steps are required and can lead to long fabrication time and low yield.Polymer materials offer many distinct properties compared to inorganic materials, such as ease of fabrication, low production costs, simple processing steps, and compatibility with micro-fabrication technologies. ...     

浅谈土工格栅填石路堤质量控制

通过汾柳高速公路土工格栅填石路堤实体工程的实践,论述了土工格栅填石路堤具体的施工工艺及质量控制办法。     

Solid-state Synthesis of Carbon-nanostructures

1 Results In addition to single wall and multiwall carbon nanotubes[1], several structures,which are more or less related to fullerenes,including carbon nanohorns[2a], carbon nanospheres[2b] and onion like carbon structures[2c] have been reported.A new simple straight forward method to access some of these structures is the solid-state pyrolysis of different organometallic complexes in a sealed vessel,which led so far to carbon nanotubes[3a,b], carbon nanocables[3c] and onions[3d].     

稀土对2Cr13不锈钢夹杂物形态和耐腐蚀性能的影响

设计了不同含量的稀土2Cr13不锈钢,采用扫描电子显微镜观察了不锈钢中稀土夹杂物的形态,并用动电位扫描法对其进行了极化曲线的测试。     

基坑支护中土压力主、被动区的互换分析

以太原市某工程为例，从实际的基坑设计中得出，基坑支护中土压力设计值一般都比实际值偏大；支护桩周围的土压力的主动区、被动区并不是一成不变的。提出用位移分析的土压力模型来区分实际工程中的主、被动区，而后进行土体受力定量的分析。     

氨基膦酸羧酸螯合树脂的合成及其对痕量镧系稀土富集分离性能的研究

简要叙述了氨基膦酸羧酸树脂的合成路线 ,用 ICP- AES对其富集分离痕量镧系稀土元素进行了研究 ,讨论了吸附酸度、洗脱、吸附流速以及共存离子干扰等的影响 ,并进行了实际样品的分析 ,获得了满意的结果 .     

不同分散剂对纳米羟基磷灰石粒子团聚的影响

为了解决纳米羟基磷灰石团聚的问题，在纳米羟基磷灰石制备过程中，加入适量的乙醇、铈盐和聚乙二醇作为表面分散荆，研究其分散作用。试验结果表明：乙醇具有脱水作用，减少毛细管收缩作用，具有一定的分散作用，且不改变HA六方晶体形貌；铈盐的加入，使六方晶体结构进一步分化，粒子尺寸变小，有细化纳米HA晶粒的作用及分散作用，同时，在分散过程中，参与反应，形成Ce5（PO4）3（OH）；聚乙二醇对纳米羟基磷灰石形貌影响不大，但在表面形成簿膜，隔阻纳米粒子间的接触，具有减少硬团聚的作用。     

二氢香芹醇的研制

用Bouvealt-Blane法将香芹酮还原成二氢香芹醇。在反应混和物中添加碱土金属的中性盐可抑制焦油的生成,提高产率。本文就碱土金属盐的种类及其用量、反应时间和反应温度对还原产率的影响进行了研究,选出了较好的反应条件,使香芹酮的转化率提高到66.3％。