Ru_n(n=2~8)金属团簇的结构和能级分布的DFT研究

采用密度泛函理论中的广义梯度近似(DFT/GGA)方法,对Run团簇(n = 2~8)的几何结构与稳定性、束缚能以及能级分布的关系进行了研究,并分析了随着团簇原子数的增加,团簇的几何结构和费米能级的变化,结果表明:Ru簇的几何结构在4个原子以前是平面结构,而从5个原子开始为空间立体的稳定结构,束缚能随金属原子数的增加而增加。能级结构呈明显的分立特征,费米能级随原子个数的增加而增加,但从Ru7开始又有所降低,且团簇的能量间隙逐渐减小,趋近于大块金属的能级特征。     

MEASUREMENTS OF CHAIN INTERPENETRATION OF POLYMER GLASSES

The concept of entanglement provides the basis of our current understanding of the flow behavior of polymer melts, Current techniques developed to investigate the degree of interpenetration of polymer chains only provide indirectly the information of the degree of entanglement in a relatively large scale （several to tens of nanometer）. In this article, we report ^1H-NMR spectroscopy with dipolar filters under fast magic angle spinning for probing chain interpenetration of polymer glasses at the molecular level.     

Theoretical Study of Weakly Bound Dimers between Hydrogen Fluoride and Some Polar Molecules

Weakly bound linear and bent dimers, FH—X (where X = CO, OC, CNH, NCH, N₂O and ON₂), are investigated using the DFT B3LYP and ab initio MP2 methods with the same basis sets (6–311++G(3df,2pd)). The strengths of the H—C or H—N H‐bonds in dimers FH—CO, FH—CNH, and FH—N₂O are compared with those of the H—O or H—N H‐bonds in dimers FH—OC, FH—NCH, and FH—ON₂. The results obtained for the H‐bond distances, the elongation effect of the HF bond, the red shift of the HF stretching frequency, and the energy difference between the dimer and the charge transfer reveal that the H‐bonds of the first group of dimers are stronger than those of the second. The Gibbs energies calculated for the six dimer formations indicate that the weakly bound dimers are unstable at room temperature (T = 298 K) (FH—X's → FH + X's, ΔG < 0).     

方势阱中束缚态粒子能级的数值方法和波函数的图示

用数值方法求出了一维有限深不对称方势阱中束缚态粒子的能级和归一化波函数及其图示,所得结果在势阱深度趋于无穷大时与无限深势阱的结果一致.     

ZnO薄膜的椭偏和DLTS特性

用射频磁控溅射在硅衬底上淀积氧化锌薄膜,并对样品分别作氮气、空气、氧气等不同条件下退火处理。为研究退火气氛对ZnO/Si薄膜中缺陷以及折射率的影响,由深能级瞬态谱(DLTS)以及椭偏测量方法进行了检测。椭偏测量结果表明相对原始生长的样品,在氮气和空气退火使ZnO薄膜折射率下降,但氧气中退火使折射率升高。我们对折射率的这种变化机理进行了解释。DLTS测量得到一个与Zni**相关的深能级中心E1存在,氧气气氛退火可以消除E1能级。在氮气退火情况下Zn*i*的存在对抑制VO引起的薄膜折射率下降有利。     

利用界面激基复合物发射大致估算稀土配合物LUMO能级

研究了一种利用无荧光稀土配合物与同一受体材料形成的界面激基复合物的发射来大致估算其最低未占据轨道(LUMO)能级简单方法.镥、钆、钪三种稀土配合物与星形爆炸物形成的激基复合物发射峰位分别在590,607和656 nm,与此相对应LUMO能级计算结果大致为3.0,3.06,3.21 eV.     

Effect of Poly(methacrylic acid) on the Cytokine Level in an In Vivo Tumor Model

Cancer is a leading cause of mortality globally. Despite remarkable improvements in cancer-treatment approaches, disease recurrence and progression remain major obstacles to therapy. While chemotherapy is still a first-line treatment for a variety of cancers, the focus has shifted to the development and application of new approaches to therapy. Nevertheless, the relationship between immune response, neoplastic diseases and treatment efficiency is not fully understood. Therefore, the aim of the study was to investigate the immunopharmacological effects of methacrylic acid homopolymer in an in vivo tumor model. Materials and methods: Monomeric methacrylic acid was used to synthesize polymers. Methacrylic acid was polymerized in dioxane in the presence of 4-Cyano-4-[(dodecylsulfanylthiocarbonyl)sulfanyl]pentanoic acid. To study the molecular weight characteristics of PMAA by GPC, carboxyl groups were preliminarily methylated with diazomethane. An experimental cancer model was obtained by grafting RMK1 breast cancer cells. The serum levels of IL-6, IL-10, IL-17, transforming growth factor β1 (TGF-β1), and tumor necrosis factor α (TNF-α) were measured by ELISA. Results: The effect of PMAA on the serum concentrations of several cytokines was studied upon its single administration to laboratory animals in early neoplastic process. The IL-6, IL-17 and TGF-β1 concentrations were found to change significantly and reach the level observed in intact rats. The IL-10 concentration tended to normalize. Conclusion: The positive results obtained are the basis for further studies on the effect of methacrylic-acid polymers with different molecular-weight characteristics on the neoplastic process.     

2-羟基-3,4,6-三甲氧基查尔酮的合成

本文开发了一种天然产物2-羟基-3,4,6-三甲氧基查尔酮(1)的十克级规模快速合成方法.通过改良合成2-羟基-3,4,6-三甲氧基苯甲醛(7)的甲基化和甲酰化条件,将7的合成总收率从文献报道的22％提高至68％.并以7为原料在乙腈为溶剂、80℃加热的条件下通过Wittig反应在50mmol规模以85％的收率合成了产物...     

氧芴三苯胺多枝分子的双光子吸收与电化学行为

研究了3个氧芴/三苯胺衍生物: E-2,8-双(4-二苯胺基苯乙烯基)氧芴(简称OT-G1)、E-2,8-双[4-(二苯基氨基-二苯乙烯基)(4’-溴苯基)氨基-苯乙烯基]氧芴(简称OT-G1.5)和E-2,8-双-[4’,4″-二-(二苯胺基苯乙烯基)-4-二苯胺基苯乙烯基]氧芴(简称OT-G2)的双光子吸收和电化学行为. 研究结果表明, 分子“代数”从1→1.5→2增高, 氧芴三苯胺多枝分子的HOMO能级升高、双光子荧光强度和双光子吸收截面明显增大. 由于HOMO能级的升高有利于分子的电荷转移, 因而分子表现出强的双光子吸收能力, 这表明可通过电化学行为来推断出分子的双光子吸收性能.     

关于交换环上矩阵的高层点定理

在关于交换环的高层正点定理和高层非负点定理的基础上,在交换环范畴中进一步建立了所谓的高层零点定理。同时,针对交换环上矩阵,获得了关于交换环上矩阵的高层正点定理,高层零点定理和高层非负点定理。该点定理可看作是关于交换环上矩阵的通常点定理的一种推广。