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| 1 | THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN显示文摘The interactions between metal ions such as Zn2+, Pb2+, Mn2+, Hg2+, Cd2+, Ni2+ and chitosan have been investigated using the model cluster model method and density functional method. Full optimization and frequency analysis of all cluster models have been performed employing B3LYP hybrid method at 3-21G basis set level except metal ions which were invoked to use effective core potential (ECP) method. The energy changes, and the main structural parameters have been obtained during the theoretical study of the adsorption of metal ions on the chitosan. The calculations showed that the coordination modes of metal ions with chitosan models were different, the geometries of Mn2+, Zn2+, Cd2+, Hg2+, Pb2+ ions coordinated with two nitrogen atoms and two oxygen atoms were distorted tetrahedral, while the square planar structure of Ni2+ coordinated two nitrogen atoms and two oxygen atoms was observed. The heat of reaction between six metal ions and chitosan models showed the order: Mn2+ >Ni2+ >Zn2+ >Pb2+ >Hg2+ >Cd2+, this suggested that the coordination strength of Mn2+ >Ni2+ >Zn2+ >Pb2+ >Hg2+ >Cd2+. | LU Renqing ZHANG Hongyu QIU Guangmin LIU Chenguang | 2005 | Chinese Journal of Reactive Polymers2005，14，1： | 3 |
| 2 | Theoretical Study on Ionic Liquid Based on 1-Ethyl-3-MethylImidazolium Cation and Hexafluorophosphate or Tetrafluoroborate显示文摘Hartree-Fock 和 DFT/B3LYP 方法被采用了调查 1-ethyl-3-methyl-imidazolium 阳离子(EMIM+)的电子结构, BF ? 4 , PF ? 6 , EMIM+-BF 4 ,和 EMIM+-PF ? 6 使用在 6-31+G 软包裹的 Gaussian-94 ( d , p )为氢的基础集合水平,碳,氮,硼,磷,和氟的符号原子。EMIM+- BF 的最低精力的电子结构的比较? 4 并且 EMIM+-PF ? 6 对,和单个EMIM+, BF ? 4 并且 PF ? 6 证明优化 EMIM+-BF ? 4 并且 EMIM+-PF 6 对反对前者是 BF ? 4 并且 PF ? 6 外面在乙醇组和甲基组之间的5戒指飞机。C 的结合—在阳离子和阴离子之间的 H … F 氢债券被费用帮助增强。在 EMIM+ 和 PF 6 之间的相互作用精力在 Hartree-Fock 水平是在 B3LYP 水平和 326.6 kJ/mol 的 328.8 kJ/mol,而那在 EMIM+ 和 BF 之间 ? 4 在 Hartree-Fock 水平是在 B3LYP 水平和 350.5 kJ/mol 的 353.5 kJ/mol。笨重不对称的 EMIM+ 引起的低精力相互作用,和阳离子和阴离子的费用分散产生离子的液体 EMIM+-BF 4 和 EMIM+-PF 的低融化点 ? 6。结合单个氢契约形成建模的二氢,和氢在 BF 在 EMIM+ 和 F 在 C2 之间转 ? 4 或 PF ? 6 主要被描绘。 | Renqing LU Zuogang Cao Guoping Shen | 2007 | Journal of Natural Gas Chemistry2007，16，4： | 2 |
| 3 | Catalytic activity of phosphorus and steam modified HZSM-5 and the theoretical selection of phosphorus grafting model显示文摘有磷和蒸气的 HZSM-5 沸石的修正被学习了。结果证明 1% 磷和蒸气修改了 HZSM-5 为 n-heptane 举办最高催化的活动。1% 磷和蒸气的物理化学、催化的性质修改了 HZSM-5 沸石被调查了。在单个衍射的相对紧张有可观的变化的 X 光检查衍射(XRD ) 结果展览达到顶点。有冒热气的温度的增加的样品减少的酸味,它由吸附的 pyridine 和温度的 IR 坚定规划了氨的解吸附作用(TPD ) 。XPS 显示出的磷的氧化状态是 +5,和一个模型因为表面结构修正被建议。为所有样品的氮吸附等温线是类型的联合我和类型 IV,所有磁滞现象环类似于 H4 类型。功能的密度和簇模型方法被调用了选择磷 grafting 模型,并且磷 grafting 模型在与铝协调的终端氧形式是更可能的,这被发现。 | Renqing Lu Zuogang Cao Xinhai Liu | 2008 | Journal of Natural Gas Chemistry2008，17，2： | 1 |
| 4 | Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium and AlCl_3显示文摘Hartree-Fock 方法被采用了调查 EMEVI^+(1-ethyl-3-methylimidazohum ^+) 的电子结构, AlCl_4^- ,和 EMIM^+-AlCl_4^- 。EMIM^+ 的完整的优化和频率分析, AlCl_4^- ,十起始的 EMIM^+-AlCl4 几何学用在 6-31+G 软包裹的 Gaussian-94 被执行了(d, p ) 为氢,碳,氮,氯,和铝的基础集合水平原子。EMIM^+-AlCl_4^- 对,单个 EMIM^+ ,和 AlCl_4^- 的最低精力的电子结构比较地被学习了。计算结果证明最低精力的优化 EMIM^+-AlCl_4^-pair conformer 与 2.7 A 的 H6-Cl22 距离是在在甲基组和乙醇组之间的五戒指的飞机外面的 AlCl_4^- 。频率分析建议因为出现的没有想象的频率,所有静止的点是最小的点,并且分配频率与试验性的报告一致。在 EMIM^+ 和 AlCl_4^- 之间的相互酌能是 776.2 kJ/mol。 | Lu Renqing Cao Zuogang Shen Guoping | 2007 | China Petroleum Processing & Petrochemical Technology2007，9，3： | 0 |
| 5 | Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory显示文摘The geometry and electronic topology properties of Mg/Al hydrotalcite cluster models were comparatively investigated by means of density functional theory at GGA/DND levels.The results suggested that cluster model containing seven octahedral cations was the smallest size to be employed to simulate other properties.The fact that the n+ charge of cluster models containing n aluminum atoms can reflect electronic properties of anionic clay layer sheet.The bond lengths of clusters can be modified by terminating with or without OH-/H2O groups in terms of principle of bond order conservation. | Renqing Lu Nina Zhang | 2010 | Journal of Natural Gas Chemistry2010，19，2： | 0 |
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