铁电极上硫脲及衍生物的缓蚀作用研究

用极化曲线方法测定了硫酸溶液中硫脲及其衍生物的浓度变化对铁腐蚀电化学行为的影响，获得了腐蚀电位下缓蚀剂对阴极和阳极过程的作用系数，用ＥＨＭＯ方法对硫脲及其衍生物的结构参数进行了量化计算，分析表明，缓蚀剂对阴极和阳极过程作用系数的大小与这些参量有密切关系。     

酞菁,酞菁铁及酞菁镍电子性质的理论研究

以双片层分子为晶体单胞模型，用量子化学具有晶体轨道的ＥＨＭＯ方法研究了酞菁、酞菁铁及酞菁镍的导电性能，讨论了碘掺杂对它的影响。计算结果表明：由于碘掺杂后，系体构型发生了较大的变化，层间作用加强，从而前述几种晶体的能隙均显著降低，电导率大幅度提高。     

碱金属和重金属叠氮化物的感度和导电性研究

分别用EHCO和DV－X_α方法，计算研究了α－NaN_3、β-NaN_3和AgN_3的能带结构和原子簇电子结构. AgN_3与NaN_3相比：带隙(△Eg)较小、带宽(BW)较大，因而电导率较大. 比较前沿晶体轨道(CO)和前沿分子轨道(MO)的能级、组成及电子在其间的跃迁；预示AgN_3比NaN_3更敏感、更易分解和起爆．还从电子微观层次揭示了金属叠氮化物的导电性和爆炸性之间的联系．     

硼烷结构规则的量子化学计算

利用EHMO方法,对n=5～12的完整多面体硼烷骨架、缺一个和两个顶点以及戴一个和两个帽原子的各种异构体进行了量子化学计算。直接对硼烷的价成键轨道数公式BMO=4n-[f+3(s+1)]进行了验证。在对计算结果讨论的基础上,进一步探讨了骨架几何结构与成键轨道数之间的关系。     

EHMO和模式识别法研究芬太尼衍生物的构效关系

自Hansch等创立QSAR法以来,药物构效关系的研究已获得较大的进展。本文将模式识别法用于芬太尼衍生物构效关系的研究,将该类药物的分子结构看作与生物活性具有对应关系的表现形式——模式,以药物分子结构中有关取代基的多个量子化学参数为数量化的模式向量成分。将已知生物活性的药物作为模式识别训练点,则所得模式识别分类图反映了该类药物的生物活性与其量子化学结构特征参数间的统计学意义的关系。它既可用来探寻高效药物的结构参数,又能预测新设计药物生物活性的等级或类别。     

Reduced Overlap Population Analysis for Triosmium Clusters

The use of reduced overlap population (ROP) analysis from EHMO calculations as a means to gauge the presence of metal–metal bonds in triosmium clusters is examined. A number of triosmium clusters containing bridging ligands have been used as test cases, including the bis-ethoxy bridged cluster Os₃(μ-OEt)₂(CO)₁₀, 1b, and some of its group 15 derivatives Os₃(μ-OEt)₂(CO)₉(EPh₃), 2. These latter clusters are newly synthesized and have been characterized completely, including by single-crystal X-ray crystallographic studies. In honour of Professor Dieter Fenske on his 65th birthday.     

聚并硒吩导电高聚物的电子结构及其掺杂导电机制的探究

聚并硒吩导电高聚物的电子结构及其掺杂导电机制的探究徐龙君，林宪杰（重庆大学化学系，重庆６３００４４）（菏泽师专化学系，菏泽２７４０１５）王荣顺（东北师大化学系，长春１３００２４）关键词：硒吩，导电高聚物，ＥＨＭＯ。聚并硒吩包括聚吡咯并［３．２－ｂ］硒...     

氧化锡表面的原子簇模型计算

Cluster models of SnO2(110) face and oxygen vacancies and oxygen adsorption on its surface have been calculated by EHMO method. The results show that a tin atom with a coordination number of four is the adsorption center, because the total energy of cluster model becomes lower when an oxygen atom adsorpts on the tin atom with a coordination number of four. The tin atom with this coordination number gains and loses electrons more easily than tin atoms with a coordination number of five. All tin atoms in the cluster of SnO2(110) face are Sn4+.     

EHMO Studies of the Structures and Reactivities of Oxyhemocyanin and Oxytyrosinase Bimiclear Copper Active Sites

We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable.     

高取向顺式聚乙炔导电性能的各向异性

用ＥＨＭＯ／ＣＯ方法计算了高取向顺式聚乙炔及其碘掺杂物的二维能带结构，并据此讨论了它们导电性能的各向异性问题，结果表明平行于分子链方向的导电率与垂直于该方向的电导率之比（σ‖／σ⊥）取决于这两个方向上的价带宽和导带宽。碘掺杂后σ‖／σ⊥下降的原因是链间耦合增加。碘掺杂后的顺式聚乙炔是一个链间相互作用微弱的的二维或三维体系。计算结果与实验较好地吻合。