Theoretical insights into excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,h]phenazine

1,8-Dihydroxydibenzo[a,h]phenazine (DHBP) is a new synthetic compound possessing two intramolecular hydrogen bonds; however, it has been found to exhibit the excited-state intramolecular single proton transfer (ESSPT) behaviour, in recent experiment. To explain the phenomenon reasonably, two combined methods of CASSCF/CASPT2 and DFT/TD-DFT have been employed to investigate the structural and spectral properties of its three tautomers, corresponding to the non-proton-transferred (E), the single-proton-transferred (SK) and the double-proton-transferred (DK) forms. These studies suggest that the E form is the global minimum in the S₀ state, while the SK form is the most stable in the S₁ state, both of which are responsible for the experimental absorption peak at 2.54 eV and emission band at 1.64 eV, respectively. Because of the relatively high energy barrier, the DK form will play no important role in the fluorescence emission of DHBP. The present results lend a good support to the experimental finding of single proton transfer (SPT).     

Chaos induced by weak A-coupled-expansion of non-autonomous discrete dynamical systems

This paper focuses on chaos induced by weak A-coupled-expansion of non-autonomous discrete systems in compact subsets of metric spaces and in bounded and closed subsets of complete metric spaces, separately. A new concept of weak A-coupled-expansion for non-autonomous discrete systems, whose condition is weaker than that of A-coupled-expansion, is introduced, and several new criteria of chaos induced by weak A-coupled-expansion of non-autonomous discrete systems are established. By applying some close relationships between chaotic dynamical behaviours of the original system and its induced systems, two criteria of chaos are established. One example is provided for illustration.     

求解二点边值问题打靶法的一种改进方法

本文讨论两点边值问题的数值解法,利用最小二乘法修正打靶法所需初始参数,将边值问题转化为相应的初值问题与左梯度控制方程合并,引入精细积分法进行求解。通过数值算例表明,该方法是一种求解两点边值问题的有效方法。     

三头季铵盐阳离子表面活性剂合成菱形十二面体介孔二氧化硅单晶

由于介孔二氧化硅单晶规整的外观形貌和有序的内部孔道结构性能, 使其在微激光器件领域具有十分重要的潜在应用. 试着用高电荷密度的阳离子三头季铵盐表面活性剂(C18-2-3-1)作模板剂, 用正硅酸四乙酯作无机前驱体, 在硫酸介质中通过调变有机-无机物种之间的协同组装作用, 成功地合成了具有简单立方相Pm3n结构的介孔二氧化硅单晶. 扫描电子显微镜(SEM)观察到这种介孔二氧化硅单晶具有菱形十二面体形貌, X射线衍射(XRD)和透射电子显微镜(TEM)测试结果证实这种介孔单晶属于简单立方Pm3n对称结构. 氮气吸附数据测得这种单晶具有较大的BET比表面积(550 cm2/g), 较大的孔体积(BJH 0.20 cm3/g)和孔径(BJH 2.4 nm).     

Carbonylation of 1-lithiobutadiene with carbon monoxide followed by intramolecular acyllithiation of C═C double bond and intermolecular acylation with acid chloride: scope, applications, and mechanistic aspects

The carbonylation of a 1-lithio-1,3-butadiene derivative with CO gave rise to a butadienyl acyllithio intermediate, which underwent an immediate intramolecular acyllithiation of the C═C double bond, affording a lithio cyclopentadienyl enolate. The X-ray structural analysis of the enolate revealed a dimer connected with a "Li(2)O(2)" four-membered ring. Subsequent intermolecular acylation of this enolate with acid chlorides afforded β-keto-3-cyclopentenones, γ-keto-2-cyclopentenones, or cyclopentadienyl ester derivatives. The stereo- and regioselectivity of the in situ generated lithio cyclopentadienyl enolate with various acid chlorides was investigated and analyzed, showing that the formation of the above products was significantly dependent on both the substituents on the butadienyl skeleton and the bulkiness of acid chlorides.     

气相沉积技术在制备高折射率光子晶体中的应用

采用激光全息光刻技术或激光直写技术制作微结构具有便捷、灵活、高效等优势,目前已成为研究制备光子晶体的一种有效方法.用全息光刻技术所制备的微结构的特点是单晶面积大(即内部结构缺陷较少)和可根据需要制作研究多种周期或准周期的晶格结构.但是所制备的结构由于感光树脂与空气的折射率比值较低,不能得到完全带隙光子晶体,从而使其应用受到局限性.以此树脂结构为模板,通过各种方法对其进行二次加工,制作高介电常数材料的反结构,近期已成为研究热点.本文介绍了气相沉积技术在制备高折射率光子晶体方面的应用和研究进展.     

乙醇催化氧化成乙醛实验装置的探究

通过4个探究实验,步步为营,探究出了一套较为理想的乙醇催化氧化成乙醛的实验装置。     

Fabrication of microfluidics structures on different glasses by simplified imprinting technique

Imprinting technique is an efficient method for fabricating microstructures for microfluidics and lab-on-chip applications. However such technique is not commonly used for glass based microstructures fabrication. In this study, microstructures were transferred completely and successfully from a nickel alloy stamp to different glasses such as sodalime glass, Pyrex glass, SGBN glass and magneto optical glasses, using imprinting technique. Furthermore, the traditional vacuum hot press for imprinting was replaced with the conventional electric furnace which increases the cost efficiency and simplicity greatly. Using specific mold in the conventional furnace, the mass production of microstructured glass chips can be realized.