计算机辅助分子结构解析——有机化合物的红外谱图的解释

本文就计算机辅助有机化合物红外谱图解释的工作,结合作者用BASIC语言完成的IRSI-1程序,讨论了该程序的设计思想和介绍了总程序流程,最后对一个例子进行了剖析。     

中国软珊瑚化学成分的研究(十七)——戚氏豆荚珊瑚(Lobophyfum chevalieri)的研究

从中国软珊瑚Lobophytum chevalieri分离出15个结晶化合物,本文对四羟基甾单酯和柳珊瑚甾醇二个甾醇化合物,进行了波谱数据和化学分析,并推导出它们的结构.     

ON LINE COMPUTATION OF EMPIRICAL FORMULA BY MEANS OF ELEMENTAL ANALYSIS AND ITS PROGRAM DESIGN

On line determination of empirical formula for organic compounds with an automatic elemental analyzer and its program design method -were investigated. The. computational results shows that the. reliability of computational results depends on the accuracy of the analytical data and the organic compound itself.     

Study on the supramolecular structure of sorbic acid intercalated Zn-Al layered double hydroxides and its thermal decomposition

A novel organic-inorganic composite, sorbic acid intercalated zinc aluminum layered double hydroxides （SA-ZnAl-LDHs） has been successfully assembled by a simple direct coprecipitation method. A holistic approach including normal XRD, FT-IR, and UV-Vis measurements and simultaneous TG/DTA/MS and in situ HT-XRD techniques was employed to explore the supramolecular intercalation structure and the thermal decomposition properties of as-syntheslzed SA-ZnAl-LDHs material.     

二（四甲基环戊二烯基）四羰基二铁的合成及反应

四甲基环戊二烯与五羰湛铁在二甲苯中加热回流６ｈ，即生成标题化合物１，１与碘在氯仿中反应生成Ｆｅ－Ｆｅ键断裂在铁碘化物（Ｃ５ＨＭｅ４）Ｆｅ（ＣＯ）２Ｉ，２，１与氯化汞反应生成Ｆｅ－Ｆｅ键断裂的铁氯汞化物（Ｃ５ＨＭｅ４）Ｆｅ（ＣＯ）２ＨｇＣｌ３和铁氯化物（Ｃ５ＨＭｅ４）Ｆｅ（ＣＯ）２Ｃｌ４．１与氯化亚锡反应仅分离到铁氯化物４．以元素分析，ＩＲ和ＨＮＭＲ谱表征化合物１～４的结构。     

Adsorption and catalytic combustion of ARB on CuO-Fe<Subscript>2</Subscript>O<Subscript>3</Subscript>

CuO-Fe2O3 composite material with strong magnetism and a large surface area is prepared by the co-precipitate method. Its adsorption properties towards Acid Red B (ARB) and the regeneration by catalytic combastion of organic compounds have been studied. The results show that the prepared CuO-Fe2O3 composite is an excellent adsorbent for ARB adsorption at acid condition. The presence of Cl^- has no effect on ARB adsorption. But the SO4^2- can inhibit ARB adsorption. After being recovered by the magnetic separation method, the adsorbent can be regenerated by catalytic oxidation of absorbate at 300℃ in air atmosphere. The combustion reactions of ARB in the presence or absence of CuO-Fe2O3 are studied by in situ diffuse refieclion FTIR. The results indicate that, in the presence of CuO-Fe2O3, the degradation temperature is significantly lowered by the catalysis of CuO-Fe2O3, and ARB can be oxidized completely without volatile organic compound by-product; in comparison, in the absence of CuO-Fe2O3, the temperature needed for oxidation of ARB is higher and the reaction is incomplete with some N-containing harmful compounds produced. The reusability of CuO-Fe2O3 is also studied in successive seven adsorption-regeneration cycles.     

浮萍生物富集洛克沙胂与阿散酸的动力学特性研究

通过静态法和半静态法研究了浮萍Lemna minor生物富集0.1、0.5、1.0、2.0 mg.L-1洛克沙胂、阿散酸(以砷计)的动力学过程。静态法的研究结果表明:大约55 d,浮萍生物富集各个质量浓度的洛克沙胂、阿散酸均基本达到平衡;0.1、0.5、1.0、2.0 mg.L-1洛克沙胂的生物富集系数(BCF)分别为:3 116.7、1 308.0、548.4、355.0;0.1、0.5、1.0、2.0 mg.L-1阿散酸的BCF分别为:690.0、341.1、255.9、179.8;而且浮萍对各个质量浓度的洛克沙胂、阿散酸的BCF随水体浓度升高而减小。半静态法研究结果表明:浮萍对洛克沙胂、阿散酸的生物富集系数(BCF)、吸收速率常数(K1)随水体质量浓度的增大而减小;同等质量浓度的洛克沙胂的吸收速率常数(K1)大于阿散酸。     

有机化合物结构与生物降解性的定量关系研究

采用量子化学MOPAC -AM 1法计算了 2 3种有机物的生成热ΔHf、分子最高占有轨道能EHOMO、分子最低空轨道能ELUMO、分子总表面积STSA及偶极矩 μ .结合辛醇 -水分配系数logKOW对生物降解速率常数lnK进行了定量结构 -生物降解性关系 (QSBR)分析 .对 1 1种取代苯和 1 2种脂肪族化合物分别做出如下多元回归方程 :-lnK =1 .82 + 0 .0 1 53STSA+ 1 2 4× 1 0 - 3ΔHf+ 0 .0 981 μ ,n =1 1 ,R2 =0 .73 9,s=0 .1 45,F =6.62 ,p =0 .0 1 9;-lnK =3 .0 6+ 0 .0 2 64STSA+ 3 0 8× 1 0 - 3ΔHf-0 .1 1 9μ ,n =1 2 ,R2 =0 .867,s=0 .2 1 2 ,F =1 7.3 8,p =0 .0 0 1 .应用所得QSBR模式预测了 2 3种有机物的生物降解性 ,方程对大多数化合物拟和很好 .结果表明 ,所研究有机物的生物降解性主要与分子大小、稳定性及分子极性有关 ,化合物与酶的活性点结合或反应是影响微生物降解的主要因素 .