钛开环夹心羰基化合物的构象分析

合成了３个钛开环夹心羰基化合物．用１ＨＮＭＲ方法对３个钛开环夹心羰基化合物进行了研究实验结果表明,钛开环夹心羰基化合物的分子构象与开环配体的取代状况有关．由对称取代戊稀基配体形成的化合物只有１种构象,由非对称取代戊二稀基［２ＣＨ３Ｃ５Ｈ６］－形成的化合物具有２种构象（ｃｉｓ和ｔｒａｎｓ）．     

An assessment of pure,hybrid, meta,and hybrid‐meta GGA density functional theory methods for open‐shell systems: The case of the nonheme iron enzyme 8R–LOX

The performance of a range density functional theory functionals combined in a quantum mechanical (QM)/molecular mechanical (MM) approach was investigated in their ability to reliably provide geometries, electronic distributions, and relative energies of a multicentered open‐shell mechanistic intermediate in the mechanism 8R–Lipoxygenase. With the use of large QM/MM active site chemical models, the smallest average differences in geometries between the catalytically relevant quartet and sextet complexes were obtained with the B3LYP^* functional. Moreover, in the case of the relative energies between ⁴II and ⁶II , the use of the B3LYP^* functional provided a difference of 0.0 kcal mol^–1. However, B3LYP^± and B3LYP also predicted differences in energies of less than 1 kcal mol^–1. In the case of describing the electronic distribution (i.e., spin density), the B3LYP^*, B3LYP, or M06‐L functionals appeared to be the most suitable. Overall, the results obtained suggest that for systems with multiple centers having unpaired electrons, the B3LYP^* appears most well rounded to provide reliable geometries, electronic structures, and relative energies. © 2012 Wiley Periodicals, Inc.     

硅电极/溶液界面开路电位-时间谱和原子力显微镜在化学镀Ag中的应用研究

用开路电位-时间谱技术,表征了在硅（100）表面化学镀银的硅电极/溶液界 面吸附态。所得结果与原子力显微镜在纳米尺寸上的面结构信息分析结果作了对比 。同时也将该结果与循环伏安法（CV）结果作了比较。证明当硅电极表面具有单层 吸附Ag~+离子、表面单层吸附Ag~+离子发生沉积反应、Ag~+离子发生本体沉积时的 开路电位-时间曲线有完全不同的特征。     

材料表征方法理论与实践课程的改革与建设*

通过与超星专业慕课制作团队合作搭建网络教学平台,将线上慕课教学与线下实验教学相结合,对材料表征方法理论与实践课程进行了全方位的改革。与传统实验教学相比,改革后的课程不仅能够激发学生的学习兴趣,实现时间空间的相对自由,还可以完善考核机制,提升教学质量,从而为高校化学研究生实验课程的改革提供一定的借鉴意义。     

Multimodal Interfaces for Cell Phones and Mobile Technology

By modeling users' natural spoken and multimodal communication patterns, more powerful and highly reliable interfaces can be designed that support emerging mobile technology. In this paper, we highlight three different examples of research that is advancing state-of-the-art mobile technology. The first is the development of fusion-based multimodal systems, such as ones that combine speech and pen or touch input, which are substantially improving the robustness and stability of system recognition. The second is modeling of multimodal communication patterns to establish open-microphone engagement techniques that work in challenging multi-person mobile settings. The third is new approaches to adaptive processing, which are able to transparently guide user input to match system processing capabilities. All three research directions are contributing to the design of more reliable, usable, and commercially promising mobile systems of the future.     

A New Small-Molecule Donor Containing Non-Fused Ring π-Bridge Enables Efficient Organic Solar Cells with High Open Circuit Voltage and Low Acceptor Content

To achieve high open-circuit voltage (V_oc) and low acceptor content, the molecular design of a small-molecule donor with low energy loss (E_loss) is very important for solution-processable organic solar cells (OSCs). Herein, we designed and synthesized a new coplanar A−D−A structured organic small-molecule semiconductor with non-fused ring structure π-bridge, namely B2TPR , and applied it as donor material in OSCs. Owing to the strong electron-withdrawing effect of the end group and the coplanar π-bridge, B2TPR exhibits a low-lying highest occupied molecular orbital and strong crystallinity. Furthermore, benefiting from the coplanar molecular skeleton, the high hole mobility, balanced charge transport and reduced recombination were achieved, leading to a high fill factor (FF). The OSCs based on B2TPR : PC₇₁BM blend film (w/w=1 : 0.35) demonstrates a moderate power conversion efficiency (PCE) of 7.10 % with a remarkable V_oc of 0.98 V and FF of 64 %, corresponding to a low fullerene content of 25.9 % and a low E_loss of 0.70 eV. These results demonstrate the great potential of small-molecule with structure of B2TPR for future low-cost organic photovoltaic applications.     

溶剂热/水热条件下空旷结构草酸锌的合成

应用水热法及溶剂热方法，选择两种模板剂1，2-丙二胺和4，5-二氮芴-9-酮连氮(L)设计合成了草酸锌空旷结构材料[Zn₂(C₂O₄)3][C₃H₁₂N₂]·H₂O (Ⅰ)和[Zn₂(C₂O₄)₃]·L·6[H₃O] (Ⅱ)，使用CHN元素分析、     

Applying magnetic soft mold imprint technology with ultraviolet light‐emitting‐diode array on the fabrication of microlens arrays

This study proposed a novel technology, which uses exposed technology with ultraviolet light‐emitting‐diode (UV‐LED) arrays and the polydimethylsiloxane (PDMS) magnetic flexible soft mold imprint technology, to develop exposed equipments with UV‐LED arrays. This study used magnetic soft mold imprint technology to replicate the structure of microlens, providing a more effective alternative for imprint technology and application. The measurement results showed that PDMS with magnetic iron powder can precisely cast mold to replicate the structures of microlens. Electromagnetic plates were used to control even imprinting with magnetic force, in order to fill the mold of micro‐structure of the photo‐resist. Magnetic iron powder was added to PDMS to produce composite material, which can effectively avoid the transformation of pure PDMS during soft mold imprinting, and increase mechanical strength. Magnetic PDMS soft mold is easy to make, and the casting time is short, so that costs can be effectively reduced. Also with advantages of less free energy on its surface, and unlikely to adhere to the photo‐resist during imprinting, it can be combined with electromagnetic plates evenly to control the magnetic soft mold. This imprinting technology is a big advantage to the production process of micro‐structures during imprinting. Copyright © 2009 John Wiley & Sons, Ltd.     

开管毛细管亲和液相色谱初探

 提出了一种新的亲和色谱模式开管毛细管亲和液相色谱。在内径为 5 0 μm的毛细管内表面键合一层三嗪染料配体 ,利用毛细管电泳仪的压力系统进行亲和色谱实验。采用流动相切换洗脱技术 ,牛血清白蛋白和溶菌酶获得了有效的分离。连续运行 10次 ,溶菌酶的出峰时间、峰面积和峰高的相对标准偏差分别为0 1% ,4 3% ,3 7%。在 8 6ng～ 2 8 7ng范围内 ,溶菌酶的进样量与峰面积和峰高都呈线性关系 ,其相关系数分别为 0 9946和 0 9988。