Photodegradation mechanisms of acyclovir in water and the toxicity of photoproducts

Journal of Radioanalytical and Nuclear Chemistry - In the present work the final products of coumarin radiation chemical transformation are investigated by chromatography. During radiolysis of...     

Description of proton-calcium scattering using the α-particle model

The theoretical proton-⁴⁰Ca optical potential is constructed based on theα-particle model of the nucleus. With this potential, the differential cross section, analysing power and the spin rotation function for 200 MeV proton-⁴⁰Ca elastic scattering are calculated. The results are in good agreement with the experimental data.     

Synthesis and Crystal Structure of 1-[(1''-Phenyl-5''-methyl-4''-pyrazolcarbonyl)- 3-methylthio-5-amino-1H-yl-1,2,4-triazole

The crystal structure of 1-[(1'-phenyl-5'-methyl-4'-pyrazolcarbonyl)]-3-methyl thio-5-amino-1H-yl-1,2,4-triazole (C14H14N6OS, Mr = 314.37) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic, space group P with a = 8.026(3), b = 8.651(4), c = 11.369(5) (A), α = 89.917(7), β= 89.084(7), γ = 68.470(6)°, V = 734.2(5) (A)3, Z = 2, Dc = 1.422 g/cm3, ( = 0.232 mm-1, F(000) = 328, R = 0.0376 and wR = 0.0890 for 2950 unique reflections. The crystal structure shows the presence of a dimmer with intermolecular N(4)-H(4)…N(3A) hydrogen bonds.     

三波长光度法测定姬松茸中麦角甾醇含量

应用三波长光度法测定了姬松茸菌丝体中麦角甾醇的含量。先采用薄层色谱将待测正庚烷萃取液中的麦角甾醇和其它杂质分离,然后分别进行紫外扫描,确定三波长为272,282和292nm,计算出ΔA,因ΔA仅与姬松茸菌丝体中麦角甾醇含量相关而不受杂质影响,从而有效地消除了杂质紫外吸收的干扰。回归方程为:ΔA=0.00403C 0.001048,相关系数r=0.9996,麦角甾醇的浓度在0~50mg/L范围内,ΔA与浓度C之间呈良好的线性关系。本法的相对标准偏差RSD为1.2%(n=5),回收率为97.5%~102.5%。方法的精密度与准确度令人满意,所得结果与HPLC法相近,而且操作简便易行。     

Fluorescence Properties of Europium and Terbium Triundecylenate-Containing Polymers and Solutions

Europium triundecylenate, Eu(UA)₃, and terbium triundecylenate, Tb(UA)₃, were prepared by the method described in our previous paper. Either Eu(UA)₃ or Tb(UA)₃ was dissolved in methacrylic acid (<20%) and copolymerized as a crosslinker with methyl methacrylate (>80) by bulk polymerization in molds made of two glass plates. The fluorescence spectroscopy of these Eu- or Tb-containing polymers under ultraviolet/visible excitation light was investigated. The fluorescence spectroscopy of solutions of Eu(UA)₃ or Tb(UA)₃ in methacrylic acid was measured and compared with that of the solid-state Eu- or Tb-containing polymers. The fluorescence excitation and emission spectra of the solutions and polymers showed the characteristic features of free Eu³⁺ or Tb³⁺. The lifetime fluorescence of the solutions and polymers with Eu³⁺ are also included.     

光谱法研究文多灵碱与牛血清白蛋白的键合

利用荧光增敏光谱法结合紫外光谱法研究了文多灵碱与牛血清白蛋白的相互作用.实验所得到的热力学参数表明维持药物与蛋白质的相互作用力主要是疏水作用和氢键(依据范德霍夫公式计算得△H0与△S0的值分别为-9.03kJ·mol-1和76.83J·mol-1·K-1).根据荧光增敏的有关方程分别求得不同温度下(298K,308 K和318K)药物与蛋白相互作用的结合常数及结合位点数;从紫外光谱获得的信息定性地讨论了药物与蛋白的相互作用时药物对蛋白微环境的影响.且利用Foerster能量转移理论,求得药物与蛋白间的键合距离为6.62nm.此外,基于文多灵碱的荧光敏化效应,首次探讨了药物-蛋白质体系的几种物理化参数,包括电荷密度、离解常数(pKa)及量子产率的变化效应,及共存离子对药物-蛋白质体系结合常数的影响.     

Ni掺杂对Ni/MgO体系中电荷分配影响

采用密度泛函理论(DFT)计算方法,研究了载体Ni掺杂对Ni/MgO催化剂的电子结构及其对CH_4/CO_2重整反应的影响。结果显示,随着载体Ni:Mg比的增加,CH_4解离吸附和CH_x氧化过程的反应能垒均会随之升高,CH也更容易产生热解C,从而导致催化剂的活性和稳定性的下降。通过分析重整过程的Hirshfeld电荷分配,发现金属载体之间电子转移的方向会随着载体中Ni含量的上升由载体向Ni金属转移变为由Ni金属向载体转移。当Ni金属富电子时,反应物活化时电子的转移主要发生在表层Ni原子与吸附物种之间,参与氧化的CH_x物种为CH_2;当Ni金属缺电子时,反应物活化时Ni簇的电子结构基本保持稳定,电子主要在载体表层的Ni原子与反应物之间转移,CH是主要参与氧化的CH_x物种。     

准晶体结构光纤表面等离子体共振传感器特性研究

光纤表面等离子体共振传感器在高灵敏度传感和在线实时监测等领域具有重要意义. 设计了一种六重准晶体结构环形通道光纤表面等离子体共振传感器, 基于有限元法对该传感器的传感特性进行了数值模拟. 研究了光纤各结构参量对传感器特性的影响规律. 研究结果表明: 待测液折射率的有效监测范围为1.25–1.331, 最高灵敏度可达26400 nm·RIU^-1, 传感器具有损耗谱杂峰少、探测范围广、灵敏度高、设计灵活性高和光路可弯曲等特点, 在生化检测、公共安全、环境污染监测以及高灵敏度传感等领域具有广泛的应用前景.     

堆积的胸腺嘧啶体系光物理失活的动力学模拟

采用半经典动力学方法模拟了π堆积的胸腺嘧啶体系最低激发态的光物理失活过程.设置激光脉冲仅作用于一个胸腺嘧啶分子T,另一胸腺嘧啶分子T’保持基态.模拟发现由于T与T’之间存在π堆积相互作用,导致电荷转移,形成T带负电荷、T’带正电符的激基复合物.由于相邻分子的空间效应阻碍了激发的T分子到达圆锥相交所必需的强烈扭曲,激基复合物的寿命比单体增长.当分子间距离缩短至0.3 nm后,T分子C₅—C₆键扭曲程度最大,此时发生电荷重组,两个胸腺嘧啶分子均恢复电中性.电荷重组诱导T’分子发生畸变,并在C₅’—C₆’扭曲最大时避免相交,体系衰减至基态,T和T’分子均恢复平面构型.