钌配合物[Ru(phen)2(7-R-dppz)]2+( R=-CH3,-F,-CF3)的合成、表征及DNA键合性质

合成并表征了三个钌(II)多吡啶配合物[Ru(phen)2(7-CH3-dppz)]2+ (i)、[Ru(phen)2(7-F-dppz)]2+ (ii)和 [Ru(phen)2(7-CF3-dppz)]2+ (iii).利用光谱法和粘度实验研究了配合物与DNA的结合行为.结果表明3个配合物均以插入方式与DNA结合,其与DNA的亲和力顺序为(ii) > (i) > (iii).同时采用密度泛函(DFT)理论计算合理解释了3个配合物与DNA结合行为的差异.     

铅（Ⅱ）的三元混合配体化合物的稳定性研究

测定了铅（Ⅱ）以丙二酸根（ｍａｌ）作为第一配体，以一些氨基酸（ａａ）作为第二配体形成的１：１：１型混合配体化合物的稳定常数ｌｏｇβ＿（１１）。其中氨基酸分别为组氨酸（ｈｉｓ）、脯氨酸（ｐｒｏ）、甘氢酸（ｇｌｙ）、苯丙氨酸（ｐｈｅ）、丝氨酸（ｓｅｒ）、丙氨酸（ａｌａ）和谷氨酸（ｇｌｕ）。计算了混合配体化合物的统计期望值和△ｌｏｇＫ、ｌｏｇＸ值。结果表明，上述混合配体化合物具有额外的稳定性，其稳定性与第二配体的碱性之间存在着直线关系。     

新型亲和活性配基及其纯化功能

以Ｄ．Ｓ．Ｄ．酸为桥基，氯三嗪为活性基，对－氨基苯甲酸、对－氨基苄基膦酸、对－氨基苯磺酸为尾基合成了三只对称型无色活性配基，其结构经波谱法及色谱法验证；比较了它们对碱性磷酸酶的纯化功能。结果表明：以苯甲酸及苄基膦酸作尾基者效果较好，回收率达８０％以上；配基浓度及缓冲液ｐＨ值对回收率影响明显。     

PTC转移非解离型中性分子的研究 Ⅰ.催化剂结构与氰化亚铜分子的萃取

研究了相转移催化剂（ＰＴＣ）在液固相体系中，转移萃取非解离型中性分子氰 化亚铜的过租。研究表明各类催化剂对氰化亚铜的萃取主要决定于各自所提供的配 位原子，其萃取转移能力可用平均络合数衡量。     

N,N-二甲基- N,N-二苯基-3,6-二氧杂辛二酰胺氯化稀土配合物的合成及表征

在非水介质中合成了六种轻稀土氯化物与配体 N,N′-二甲基 - N,N′-二苯基 - 3,6 -二氧杂辛二酰胺 (DMDD)形成的固体配合物 ,通式为 [L n(DMDD) Cl2 (H2 O) 2 ]Cl(Ln =L a～ Eu,不包括Pm) .用元素分析、摩尔电导、红外光谱、核磁共振和 TG- DTA分析对这些配合物进行了表征 .结果表明 ,在这些新配合物中 ,配体 DMDD表现为四齿配位行为     

钒刚玉光学和磁学性质的理论研究

根据完全对角化方法和一种类晶体场模型 ,统一地解释了α- Al_2 O_3:V~(3 ) 的光谱、电子顺磁共振g因子和零场分裂D值 .理论计算值与实验符合得很好 .此外 ,导出的V~(3 ) 位置的位移量 0 .0 0 86nm与浓缩红宝石中Cr3 位置的位移量 0 .0 0 6nm相接近 .     

Schiff碱H2TTAen,H2TTAdien,H2TTApn的合成和螯合性能的研究

以ＨＴＴＡ为端基与乙二胺、二乙三胺及丙二胺缩合制得Ｈ２ＴＴＡｅｎ，Ｈ２ＴＴＡｄｉｅｎ，Ｈ２ＴＴＡＰｎ３种Ｓｃｈｉｆｆ碱．它们既类似于聚酸可作多齿螯合配体，又与ｐ－二酮类似，其羰其可以异构成烯醇式，为一个二元酸．用多种近代分析测试方法对其组成和基本性质进行了表征，用ＰＨ电位法和光度法测定了酸离解常数．     

Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations

Aldose reductase is involved in the polyol pathway, catalyzing the reduction of glucose to sorbitol. However, due to pronounced binding site adaptations, the enzyme can operate on a broad palette of structurally diverse substrates ranging from small aliphatic and aromatic aldehydes up to steroid-type ligands. A comparative analysis of the presently accessible crystal structures of aldose reductase complexes reveals four binding-competent protein conformations. Additional relevant conformers are detected through molecular dynamics simulations. They indicate an equilibrium of several conformers which is shifted towards the binding-competent geometries upon ligand binding. Such a manifold system with several alternative binding site conformers requires some tailored concepts in virtual screening. We followed two strategies, both successfully suggesting new micromolar inhibitors. In a first attempt, we concentrated on one preferred conformer and performed a virtual screening, assuming that the binding pocket of aldose reductase adopts only this conformation. In a second approach, we followed a ligand superpositioning method. Ligands were extracted in their bound conformations from three different crystal structures, all accommodating the ligands with different active site conformations. After merging these ligands into one supermolecule, mutual alignments were computed, taking candidate ligands from a screening database. The latter strategy also retrieved several structurally new inhibitors of micromolar potency.