DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water. Two reaction pathways were considered: the direct and water-assisted transfers. The optimized structures and thermodynamic properties of stationary points for the title reaction system in the gas phase were calculated at the B3LYP/6-311+G(d, p) level of theory. The potential energy profiles along the minimum energy path in the gas phase and in water were obtained. The study of the solvent effect of water on the proton transfer of 2-amino-2-oxozoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline indicates that water as a solvent is favorable for the water-assisted process and slows down the rate of the direct transfer pathway.     

丙烯酸β-羧乙酯-苯乙烯共聚合的研究

<正> 丙烯酸酯类聚合物是一类性能优良的橡胶、涂料和粘合剂,酯的结构不同可得到性能各异的均聚物和共聚物。 丙烯酸β-羧乙酯(APA)是一种具有多种反应功能的丙烯酸酯单体,结构式为:CH_2=CH—COOCH_2CH_2COOH,其双键可发生加成聚合,制得的大分子带有反应性酯基和羧基侧基,以其制备反应性大分子具有广泛的应用前景。我们研究了丙烯酸β-羧     

Fast electron transfer repair of oxidizing OH adduct of dGMP by chlorogenic acid

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制备方法对Mg1.9Al0.1Ni合金储氢性能的影响

文中采用机械合金化(MA)和氢化燃烧法(HCS)制备了Mg1.9Al0.1Ni,通过对它们储氢性能的对比研究发现,MA优于HCS.采用MA制得的Mg1.9Al0.1Ni储氢合金具有较高的活性和高储氢量,对PCT结果进行计算,得出温度和氢平衡压的关系式.Mg1.9Al0.1Ni(MA)553K时100s内吸放氢量分别为2.67和2.54 mass%H.用XRD方法进行物相分析,表明添加适量Al没有改变Mg2Ni的物相结构,由于MA能够制备出纳米晶粒,使得Mg1.9Al0.1Ni合金具有更好的储放氢动力学性能.     

LyP-1 peptide-functionalized gold nanoprisms for SERRS imaging and tumor growth suppressing by PTT induced-hyperthermia

The gold nanoprisms (GNPs) have exhibited special plasmonic properties for biomedical applications because of their unique shapes and dimensions. Based on their optical performance, the NIR dye IR780 not only enabled the GNPs-based nanosystem as SERRS nanoparticles for Raman-encoded molecular imaging, but also enhanced the plasmonic photothermal property by laser irradiation. Meanwhile, the GNPs/IR780-Lyp-1 by introduction of tumor-homing peptide segment LyP-1, which presents high affinity to p32 protein, demonstrated the increased enrichment in tumor region and enhanced photothermal therapy efficacy.     

电化学方法对两性接枝星形聚合物LB膜屏蔽效应的研究

本文将自制Y式玻碳电极拉上两性接枝星形聚合物(GPSMA)的LB膜,用循环伏安法研究谈膜的屏蔽效应,讨论了接枝量、成膜条件等对膜缺陷的影响,并提出了减少缺陷的办法。     

Study of Structures and Electronic Properties of Pdn–1Pb and Pdn （n≤8） Clusters

Geometric and electronic properties of Pdn–1Pb and Pdn (n≤8) clusters have been studied by using density functional theory with effective core potentials, focusing on the differences between mono- and bimetallic clusters. The average bond length of Pdn–1Pb (n≤8) bimetallic clusters is longer than that of pure palladium clusters except for n = 2 and 3. The most stable structure of Pdn–1Pb (n≤7) is the singlet where there is at least a Pd or Pb atom on its excited state. The energy gaps of Pd–Pb binary clusters are narrower than those of Pdn clusters, and then the chemical activity is strengthened when Pdn clusters are doped with Pb.     

Self-assembled multivalent vancomycin on cell surfaces against vancomycin-resistant enterococci (VRE)

A vancomycin (Van) derivative self-assembles in a phosphate buffer as a divalent Van and on cell surfaces as a multivalent Van, which offers potent activity against VRE.     

铜对钌改性尖晶石催化剂结构和氧化性能的影响

通过湿化学法制备钌改性的纳米尖晶石MnFe1.95Ru0.05O4催化剂, 考察了添加助剂铜对该催化剂的影响.通过比表面积和孔径分布表征结果证实, 铜助剂的添加有效地增大了比表面积和孔容.XPS的测试结果表明, 钌的改性大大改变了尖晶石中各元素如锰和铁的化学环境；助剂铜的添加对于锰和铁等原子的影响不大, 但对钌原子的影响显著；EXAFS表征结果显示了铜助剂的导入影响了钌的周围环境, 形成了活性Ru=O键.以桂皮醇和苯甲醇的氧化反应为典型反应考察了添加助剂铜前后的影响.     

聚邻甲苯胺的合成及物理化学性质

聚苯胺的导电性和电化学特性已被广泛地研究。最近,对苯胺衍生物的聚合物也开始了研究,如聚邻甲氧基苯胺、聚邻苯二胺和聚邻氨基酚,其中聚邻甲氧基苯胺是一种可溶性的导电高分子材料。为了探讨苯胺聚合的机理和苯胺上不同基团对聚苯胺性质的影响,我们使用了十六种苯