过氧化氢氧化灿烂甲酚蓝动力学光度法测定痕量铝

基于pH3.6的乙酸 乙酸钠缓冲介质中Al3 对过氧化氢氧化灿烂甲酚蓝(BCB)褪色反应的催化作用,提出了测定痕量铝的新的催化动力学光度法。研究了该法的适宜反应条件,方法的线性范围为0～100ng mL,检出限为0.9ng mL。方法已用于样品中痕量铝的测定。     

催化氧化靛蓝胭脂红褪色反应动力学测定痕量铝(Ⅲ)的研究

在H2SOr介质中,痕量铝（Ⅲ）能灵敏地催化KBrO3氧化靛蓝胭脂红使其褪色,据此,建立了测定痕量铝（Ⅲ）的催化动力学新方法。研究了该催化褪色反应的最佳动力学条件并求得有关参数。方法的检出限为1．13ng／mL,线性范围为0．004～0．2μg／mL,将其用于水样（湖水、池塘水、自来水）中痕量铝（Ⅲ）的测定,获得了满意的结果。     

三元配合物停流—动力学分析法测定铝的研究

利用自动化动力学分析装置研究了铝与3,5-二溴水杨基荧光酮及表面活性剂形成三元配合物的动力学性质,测定了质子、显色剂及表面活性剂的反应级数及反应活化能。提出了一种简便、快速、精密和准确的分析方法,并用于人发中痕量铝的测定。方法灵敏度较高(ε=1.11×10~5L/mol·cm),大多数元素的干扰均可用动力学方法消除,优于其它测定铝的多元配合物体系。     

催化动力学光度法测定食品中痕量铜

铜是人体内多种酶的活性成分，对人体的新陈代谢有重要的调节作用。人体主要从食物中摄取铜，因此研究测定食品中痕量铜的方法具有实际意义。近年发展起来的催化动力学光度法，对铜的测定非常灵敏。研究发现，在硝酸介质中痕量铜对过氧化氢氧化甲基紫褪色反应有显著的催化作用。本文建立了动力学光度法测定痕量铜的方法，方法应用于食品中痕量铜的分析。     

痕量钒的催化动力学光度法研究进展

以指示物质为线索,综述了近年来国内外催化动力学光度法测定痕量钒的研究情况,从反应介质、灵敏度、线性范围等方面介绍了钒对不同指示物质的氧化(还原)的催化动力学光度法反应体系的研究情况,并对催化动力学光度法测定痕量钒的各体系做出综合分析．     

催化动力学光度法测定痕量铜的研究进展

综述了近年来国内外催化动力学光度法测定痕量铜的进展情况。对催化氧化动力学光度法、催化还原动力学光度法、催化荧光光度法、阻抑动力学光度法等几个类别，从反应介质、灵敏度、线性范围等方面介绍了对不同反应体系的研究情况，并对催化动力学光度法测定痕量铜的发展趋势做出预测。     

阻抑动力学光度法测定稀土氧化物中痕量镧(Ⅲ)

阻抑动力学光度法是测定痕量镧(Ⅲ)的新方法.在十六烷基三甲基溴化铵(CT-MAB)存在下,H3PO4介质中痕量镧(Ⅲ)对溴酸钾-氧化考马斯亮蓝的褪色反应具有阻抑作用.通过研究试剂用量、反应温度、反应时间和干扰离子等因素的影响,证明阻抑动力学光度法可以用于稀土氧化物中痕量镧(Ⅲ)的测定,测定结果可靠.     

流动注射光导纤维动力学荧光法测定锰——锰-硫胺素-高碘酸钠体系

本文提出用硫胺素-高碘酸钠作为指示反应,流动注射光导纤维动力学荧光法测定痕量锰.检测限达 0.4 ng/mL;相对标准偏差小于 1％;采样频率为 45样次/h.用于直接测定纯铝及铝合金的痕量锰,结果满意.     

流动注射光导纤维动力学荧光法测定锰：锰—硫胺素—高磺酸钠体系

本文提出用硫胺素－高磺酸钠作为指示反应，流动注射光导纤维动力学荧光法测定痕量锰，检测限达０．４ｎｇ／ｍＬ；相对标准偏差小于１％；采样频率为４５样次／ｈ。用于直接测定纯铝及铝合金的痕量锰，结果满意。     

动力学光度法测定痕量甲醛

在稀硫酸溶液中,痕量甲醛对氯酸钾氧化玫瑰桃红R褪色反应有催化作用，研究了其动力学条件，测定了动力学反应参数，建立了测定痕量甲醛的动力学光度分析新方法，线性范围为0．02—0．5mg／L，检出限为8．0μg/L；灵敏度较高，选择性较好；该法用于新建住宅室内空气及建筑粘合剂中痕量甲醛的测定，结果满意。     

HEPT类化合物的QSAR研究

为定量结构／活性相关性研究提取了量子化学参数,拓扑指数Am,分子连接性指数^mxt及疏水性常数,同时应用正交变换和最佳变量子集算法（Leaps-and-Bonds)进行了变量压缩和选择,进而实施了多元回归分析,并由此结果进行了HEPT类化合物（1－[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives)的结构／活性关系的理论解释,进行了人工神经网络法对于该类化合物的活性预测,其结构明显好于多元回归法。     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shifts of the ring protons on the pH of the medium for a number of 4-hydroxyquinoline derivatives was studied by means of PMR spectroscopy. The dipolar and uncharged hydroxy forms exist in equilibrium in aqueous solutions. The effect of intramolecular hydrogen bonding on the character of the dependence of the chemical shift on the pH of the medium in the case of 3-piperidinomethyl-4-hydroxyisoquinoline was investigated. The possibility of the separate protonation of the ring nitrogen and the side-chain nitrogen in 3-piperidinomethyl-4-hydroxyisoquinoline was established. The distribution of the -electron density in 4-hydroxyisoquinoline is in good agreement with its chemical behavior.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1546–1549, November, 1971     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shift of the ring protons on the pH of the medium for a number of 3-hydroxyquinoline derivatives was studied by PMR spectroscopy. The regions of ionization of the molecules, which correspond to the ranges of acidic, neutral, and alkaline media, were found. In D₂O, 3-hydroxyquinoline is present only in the uncharged hydroxy form. The presence of intramolecular hydrogen bonding in 4-dimethylaminomethyl-3-hydroxyquinoline has a substantial effect on the character of the dependence of the chemical shift on the pH of the medium; the existence of separate protonation of the nitrogen atoms of the ring and the side chain of 4-dimethylaminomethyl-3-hydroxyquinoline was established. The distribution of the -electron density in the 3-hydroxyquinoline molecule is in good agreement with its chemical behavior during electrophilic substitution.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1540–1545, November, 1971.     

液滴荧光传感与计算机联用技术在微量分析中的应用

通过在LS55型荧光-磷光-发光分光光度计上加装液滴产生及调节附件,采用计算机采集与分析处理数据,成功地研制了双通道液滴光化学传感装置.利用葡聚糖凝胶对复合维生素B中不同组分的选择性吸附来达到分离与同时检测的目的,并将其用于复合维生素B药片的分析,取得了满意的结果.     

On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter

The theory underlying the Car-Parrinello extended-Lagrangian approach to ab initio molecular dynamics (CPMD) is reviewed and reexamined using "heavy" ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not a decoupling of electronic orbitals from the ions but only a decoupling of a subset of the orbital vibrational modes from the rest of the necessarily coupled system of orbitals and ions. Recent work [J. Chem. Phys. 116, 14 (2002)] has pointed out that, due to the orbital-ion coupling that remains once adiabatic decoupling has been achieved, a large value of the fictitious mass mu can lead to systematic errors in the computed forces in CPMD. These errors are further investigated in the present work with a focus on those parts of these errors that are not corrected simply by rescaling the masses of the ions. It is suggested that any comparison of the efficiencies of Born-Oppenheimer molecular dynamics (BOMD) and CPMD should be performed at a similar level of accuracy. If accuracy is judged according to the average magnitude of the systematic errors in the computed forces, the efficiency of BOMD compares more favorably to that of CPMD than previous comparisons have suggested.