DFT Study of the Solvent Effects on the Structure, UV-Vis Spectra and the Antioxidant Activity of Caffeic Acid Phenethyl Ester and Some of Its Derivatives

In this study, the antioxidative （3-methyl-2-butenyl caffeate）, BC efficiency of CAPE （caffeic acid phenethyl ester） and four of its derivatives （MBC （benzoic caffeate）, P3HC （phenethyl-3-hydroxy-cinnamate） and P4HC （phenethyl-4-hydroxy-cinnamate）） are compared in vacuum and in seven solvents. It turned out that the AA （antioxidant activity） in increasing order was P3HC 〈 P4HC 〈 CAPE 〈 MBC. Effects of solvents on the structure and the antioxidant activity of P3HC, P4HC, BC, MBC and CAPE, were studied at 133LYP/6-31G （d, p） then B3LYP/6-3 I＋G （d, p） level of theory using the conductor polarized continuum model methods. Thermodynamically, the authors showed that solvent effects on bond dissociation enthalpy are very weak （within 25 kJ/mol）, but sufficient to influence hydrogen bonds, O-H bond lengths and showed the preferential sites of hydrogen atom cleavage. In addition, solvent notably influences and changes the nature of the scavenging process of ROS （reactive oxygen species）, favouring by this way the HHAT （homolytic hydrogen atom transfer） in non polar solvents, the SPLET （sequential proton loss electron transfer） in polar solvents. Moreover, in chloroform and for the five molecules studied the SET-PT （sequential electron transfer proton transfer） mechanism is preferred compared to the HHAT, because in this solvent the IP is lower than the BDE. TD-DFT calculations revealed that solvent induce a bathochromic effect （red-shift of the wavelengths） coupled to hyperchromic or hypochromic effects.     

机插秧田杂草防除试验研究

2013年进行了机插秧田杂草防除试验研究。结果表明:55%吡嘧·丙草胺WP 1125.0 g/hm2封闭效果最理想,药后20,45 d,封闭综合防效分别为93.75%、92.63%,与55%吡嘧·丙草胺WP 750.0~937.5 g/hm2的防效54.38%~75.00%、51.48%~72.88%及对照药剂50%苄·丁·异丙隆WP 1200.0 g/hm2、53%苄嘧·苯噻酰WP 1200.0 g/hm2的防效76.87%~87.50%、72.07%~85.31%差异极显著。在试验剂量条件下,药剂对水稻安全。     

论“白＋黑”路面反射裂缝的防治与处理

本文主要针对旧水泥混凝土路面加铺沥青层的问题进行论述,并着重阐述“白＋黑”路面反射裂缝的防治与处理问题,提出合理化的建议和措施。     

基于ETM＋数据的广西甘蔗信息提取方法初探

利用ETM＋高分辨遥感数据对甘蔗监测的研究,在遥感数据中提取甘蔗空间分布信息,同时进行面积估算。在分区范围内采用决策树分类和监督分类相结合的方法,取得了理想的效果,以供读者学习和参考。     

Optical Spectra and Gain Properties of Ho3＋/Pr3＋ Co-doped LiYF4 Crystal

The LiYF4 single crystals singly doped Ho3＋ and co-doped Ho3＋, Pr3＋ ions were grown by a modified Bridgman method. The Judd-Ofelt strength parameters （Ω2, Ω4, Ω6） of No3＋ were calculated according to the absorption spectra and the Judd-Ofelt theory, by which the radiative transition probabilities （A）, fluorescence branching ratios （β） and radiative lifetime （τ rad） were obtained. The radiative lifetimes of 5/6 and 5/7 levels in Ho3＋ （1 mol%）：LiYF4 are 10.89 and 20.19 ms, respectively, while 9.77 and 18.50 ms in Ho3＋/pr3＋ doped crystals. Hence, the τ rad of 5/7 level decreases significantly by introduction of Pr3＋ into Ho3＋：LiYF4 crystal which is beneficial to the emission of 2.9 μm. The maximum emission cross section of Ho3＋：LiYF4 crystal located at 2.05 μm calculated by McCumber theory is 0.51 ×10-20 cm2 which is compared with other crystals. The maximum emission cross section at 2948 nm in Ho3＋/pr3＋ co-doped LiYF4 crystal obtained by Fuchtbauer- Ladenburg theory is 0.68 × 10-20 cm2, and is larger than the value of 0.53 × 10-20 cm2 in Ho3＋ singly doped LiYF4 crystal. Based on the absorption and emission cross section spectra, the gain cross section spectra were calculated. In the Ho3- ions singly doped LiYF4 crystal, the gain cross sections for 2.05 μm infrared emission becomes positive once the population inversion level reaches 30%. It means that the pump threshold for obtaining 2.05 μm laser is probably lower which is an advantage for Ho3＋-doped LiYF4 2.05 μm infrared lasers. The calculated gain cross section for 2.9 μm mid-infrared emission does not become positive until the population inversion level reaches 40% in Ho3＋/pr3＋：LiYF4 crystal, but 50% in Ho3＋ singly doped LiYF4 crystal, indicating that a low pumping threshold is achieved for the H03＋：5/6 → 5/7 laser operation with the introduction of Pr3＋ ions. It was also demonstrated that Pr3＋ ion can deplete rapidly the lower laser Ho3＋：5/7 level and has influence on t     

热处理温度及EDTA对β-NaYF_4:Yb~(3+),Er~(3+)材料结构与性能的影响

采用共沉淀法合成了Yb3+、Er3+共掺杂的NaYF4粉体,重点研究了热处理温度和螯合剂EDTA对所合成粉体的晶相、表面形貌以及上转换发光性能的影响,并利用X射线衍射、扫描电镜及荧光光谱对其结构组成、晶体表面形貌及发光性能进行了研究。结果表明:随着热处理温度的升高,NaYF4:Yb3+,Er3+粉体由立方相向六方相转变,当温度高于600℃时又从六方相逐渐转变为立方相,而且颗粒的尺寸逐渐变大,从近似球形到无规则形状;NaYF4:Yb3+,Er3+发光强度与热处理温度密切相关,热处理温度对于β-NaYF4:Yb3+,Er3+的发光性能有着重要的影响。经过600℃热处理后的粉体具有较高的发光强度;螯合剂EDTA的添加对所合成粉体的发光性能有着明显的影响,螯合剂的添加降低了其发光强度;在1 000℃以内,NaYF4:Yb3+,Er3+具有良好的热稳定性。     

基于C＋＋和Excel的一种平面七杆机构的瞬态参数化

齿轮连杆组合机构可以实现复杂的运动规律,也可以实现高阶停歇运动与近似等速比传动。通过在二维直角坐标系中建立其位置、速度、加速度复数位置方程,借助C＋＋语言编程实现时域内各个构件的瞬时参数的数值求解将数据导入Excel中进行参数曲线绘制,即可很形象的得到各个构件的运动参数变化规律,从而使该机构的运动分析变得简单、精确,为合理选用这些机构提供有用的信息。     

论钢铁企业信息化项目的沟通管理

文中以太钢测量设备信息管理系统的开发为例,结合作者实践,讨论在钢铁企业信息化项目进行沟通管理的问题。该项目作为太钢信息化建设的重要组成部分,由测量设备台账管理、周检计划、检定校准流程管理和业务变更流程管理4个模块组成,系统采用STRUTS＋SPRING＋IBATIS主流WEB应用框架,结合ORACLE10G数据库完成系统开发工作。     

一种便携式故障检测系统的设计

供输弹机是武器上易发生故障的子系统,以往的故障检测设备体积庞大。针对这一问题,以某型火炮的供输弹机为对象,结合数据采集的思想,提出了一种基于嵌入式PC104控制总线的便携式故障检测系统。论述了该系统的工作原理,硬件设计,并阐述了基于Visual C++开发工具的系统软件实现。试验表明,该检测系统在保证供输弹机运转的同时,能够快速检测弹丸输送中的多路信号,为准确定位供输弹机的故障,提供了有效的解决方案。     

沿海地区城镇与产业空间布局模式探索

随着经济社会的快速发展,我国沿海地区出现城镇与产业发展建设用地非常紧张的局面.在宏观调控等多种约束条件下,提出"新城+新区"的空间布局模式,为沿海地区城镇与产业发展空间合理拓展提供指导.