2-氯烟酰胺互变异构的密度泛函理论计算

采用密度泛函理论,在B3LYP/6-31G*基组水平上,计算了气相中2-氯烟酰胺分子酮式和烯醇式进行质子迁移异构化过程的2种可能途径:分子内直接质子迁移和水分子辅助质子迁移.结果表明,在气相中只存在一种稳定构型,水分子的参与降低了质子迁移过程的活化能.     

阳离子醚化剂3-氯-2-羟丙基三乙基氯化铵的合成研究

采用环氧氯丙烷、36%的盐酸、三乙胺为原料水法合成3-氯-2-羟丙基三乙基氯化铵(CTA).结合其反应原理,研究了反应温度、搅拌时间、反应液pH值、环氧氯丙烷与三乙胺盐酸盐的摩尔用量比对产物收率的影响.得出3-氯-2-羟丙基三乙基氯化铵的最佳合成条件为:冷水浴条件下合成三乙胺盐酸盐,总反应时间保证在2.5-5h.环氧氯丙烷和三乙胺盐酸盐的摩尔比为0.95∶1,保证反应体系pH=7~8,搅拌时间在16h左右,温度不超过55℃.     

1,4-二(氯乙酰基)哌嗪的合成

以无水哌嗪和氯乙酰氯为主要起始原料,无水碳酸钠为缚酸刺,水为溶剂,经酰化反应得到1,4-二(氯乙酰基)哌嗪,并对反应的工艺参数进行了优化.最佳反应条件是:n(无水哌嗪)∶n(氯乙酰氯)=1∶2.2,反应温度-6℃,反应60 min,产品收率为83.9%.经1HNMR和MS分析确定产品结构与目标产物相符.     

钇、镱氯代苯甲酸与1,10-邻菲哕啉三元配合物的合成及抑菌活性

以邻(间、对)氯苯甲酸和1,10-邻菲啰啉为配体,合成了3种钇和3种镱的三元配合物.通过EDTA配位滴定分析和元素分析确定了各配合物的组成,利用红外光谱分析了配合物的结构.采用滤纸片法测试了6种配合物对埃希氏大肠杆菌和金黄色葡萄球菌的抑菌效果.实验表明,6种配合物都表现出较好的抑菌作用,配合物的抑菌作用远大于相应的稀土盐及羧酸配体,抑菌作用随溶液浓度的增大而增强,且它们对大肠杆菌的抑制作用均强于对金黄色葡萄球菌的抑制作用.     

地下水流动和补给更新模式的水文地球化学示踪

地下水是地球上水的重要组成部分和构成全球水循环过程的重要环节,它分布广泛、水量和水位动态相对稳定、水质较好、便于开发利用和不易受污染,是农业灌溉、工矿企业和城市用水的重要水源。地下水中的化学组分(包括水化学离子和同位素等)蕴含了地质历史发展演化的一些证据,将其作为地下水流动和补给     

同位素内标法对水产品中硝基呋喃代谢物液相色谱-串联质谱法测定

建立了水产品中硝基呋喃类代谢物残留量的同位素内标定量液相色谱-串联质谱法测定。样品经稀盐酸水解,邻硝基苯甲醛衍生,乙酸乙酯提取净化后,用液相色谱-串联质谱法通过正离子扫描多反应监测模式检测,稳定同位素内标定量。本方法的线性范围为1.25～10μg/kg,4种硝基呋喃代谢物的线性相关系数均在0.993 2以上,4种化合物...     

Potential influence of water level changes on energy flows in a lake food web

Large seasonal water-level fluctuations may influence isotopic signatures of primary producers and the types and amounts of these potential food sources accessible to aquatic fauna of Poyang Lake,the largest freshwater lake in China.In this study,the isotopic signatures of primary producers and consumers were determined,stable carbon and nitrogen isotope analysis and mixing models were combined to investigate the influence of water levels on the diet and isotopic composition of Poyang Lake fish and inverteb...     

Molybdenum isotopic composition as a tracer for low-medium temperature hydrothermal ore-forming systems: A case study on the Dajiangping pyrite deposit,western Guangdong Province,China

Little is known about the range or controls on the molybdenum isotopic composition of low-medium temperature hydrothermal ore-forming systems. We present molybdenum isotope data from 12 hydrothermal syndepositional silicalite and carbonaceous slate samples from the Dajiangping pyrite deposit in western Guangdong Province, South China. The δ ^97/95 Mo values from Orebody III range from −0.02‰ to 0.29‰, with an average of 0.18‰. In contrast, the composition values from Orebody IV display a larger variation from −0.70‰ to 0.62‰. However, the five samples from the main ore bed all show strong negative values. This indicates that the significant variation in molybdenum isotopic composition supports different hydrothermal ore-forming metallogenesis and a metallogenic environment between the two orebodies. Orebody III is likely to have been deposited from submarine exhalative hydrothermal fluids under a relatively strong reducing environment and Orebody IV may have also been influenced by hydrothermal superimposition in a more oxidized disequilibrium condition. In addition, the δ ^97/95 Mo values of Orebody IV are clearly negative, together with the values increasing stratigraphically upward in the ore beds, suggesting that the metallogenic environment of Orebody IV is different from the open oceanic systems. There might be dynamic fractionation in this restricted environment. Therefore, the molybdenum isotope can be used as an effective tracer for the ore-forming fluid and metallogenic environment.     

氯吡格雷联合阿托伐他汀预防缺血性心脑血管疾病的疗效观察

比较氯吡格雷联合阿托伐他汀与单用阿托伐他汀预防缺血性心脑血管疾病的有效性和安全性.试验组给予氯吡格雷600mg;对照组给予阿托伐他汀40mg,1次/d.观察两组心脑血管不良事件的发生率.随访6个月,试验组和对照组发生在缺血事件、心肌梗死、脑卒中和病死率方面差异具有统计学意义(P＜0.05).与单独应用氯吡格雷相比,联合...     

氯代芳烃及其衍生物定量结构-色谱保留值的相关性研究

根据分子中原子的特性和连接性,将分子中原子i的特征值定义为iQδ.由iQδ建构了修正的拓扑定位指数mQt,mQt具有很强的结构选择性,且计算简单.用逐步回归法分别建立氯代芳烃及其衍生物在不同色谱柱上(SE-30/160℃、SE-30/100℃、CW 20M/100℃、DB-5、SE-54、OV-101)的色谱保留值与mQt的QSRR相关模型,各样本总体所建模型的相关系数均在0.97(R≥0.99(54.55%),0.95≤R<0.99(45.45%))以上.结果表明:该模型能较好解释氯代芳烃及其衍生物的色谱保留值的递变规律,而且模型的相关系数高、预测能力强、可靠性和稳健性好.