Syntheses and Crystal Structures of Two Cobalt (Ⅱ) Compounds Based on 3, 5-Bis (4-pyridyl)-pyridine
Chun-Li ZHANH, Hong-Yan WANG, He-Gen ZHENG
【无机化学学报】doi: 10.11862/CJIC.2016.113
Two compounds [Co (BPYPY)2(H2O)4]·(trans-chdc)·4H2O (1) and {[Co (BPYPY)(H2O)4]·(oba)}n(2) were synthesized by mild hydrothermal method using two mixed-ligands consisting of 3, 5-bis (4-pyridyl)-pyridine (BPYPY), trans-1, 4'-cyclohexanedicarboxylic acid (trans-H2chdc), 4, 4'-oxydibenzoic acid (H2oba) and Co (NO3)2·6H2O. The complexes were characterized by elemental analysis and their crystal structures were determined by single-crystal X-ray diffraction. Structural analyses show that compound 1is mononuclear complex, and crystallizes in the monoclinic system, space group P21/n; compound 2is a 1D chain and further extended via O-H…O interaction to generate infinite 3D supramolecular structure, and crystallizes in the orthorhombic system, space group Pccn. CCDC: 1437803, 1; 1401543, 2.
关键词: crystal structure, synthesis, Co (Ⅱ) compound, N-containing ligands
Syntheses, Crystal Structures and Fluorescence of Cadmium(Ⅱ) and Zinc(Ⅱ) Complexes Based on Flexible Tripodal Ligands
Qi WU, Zhi SU, Hong-Yan WANG, Yi-Li DONG, Jiong-Sheng HU, Dong-Ju LIU, Chang WU, Yun XU, Ao YING, Min FANG, Hong-Ke LIU
【无机化学学报】doi: 10.11862/CJIC.2017.196
Two new coordination polymers, {[Cd3(SO4)4(TITMB)2(H2O)4] [Cd(H2O)6]·2CH3OH}n (1) and {[Zn(TTTMB) (HCOO)2]·CH3OH}n (2), based on the flexible tripodal ligands 1, 3, 5-tris(imidazol-1-ylmethyl)-2, 4, 6-trimethylbenzene (TITMB) and 1, 3, 5-tris(triazol-1-ylmethyl)-2, 4, 6-trimethylbenzene (TTTMB), have been synthesized and character-ized by single-crystal XRD analyses, IR spectra, solid state photoluminescence studies, thermogravimetric analyses, and elemental analyses. Single-crystal X-ray diffraction reveals that both complexes 1 and 2 are two-dimensional layers, and extended to three-dimensional structure by hydrogen bonds. In complex 1, inorganic chains constructed by SO42- and Cd(Ⅱ) are linked by ligand TITMB to the 2D networks, where the[Cd(H2O)6]2+ units locate in the cavity between two adjacent 2D layers by hydrogen bonds to neutralize the charge. Complex 2 owns typical 63 2D topological networks. The thermal stability and photoluminescence property were also studied. Both complexes show high thermal stabilities and display blue fluorescent emissions in the solid state at room temperature.
关键词: flexible tripodal ligand, coordination polymers, luminescence property
阴离子表面活性剂在油水界面聚集的分子动力学模拟
李振泉, 郭新利, 王红艳, 李青华, 苑世领, 徐桂英, 刘成卜
【物理化学学报】doi: 10.3866/PKU.WHXB20090102
用分子动力学方法模拟了油、水和阴离子表面活性剂组成的混合溶液从初始“均相”到“油水两相”分离的动力学过程, 研究了十二烷基苯磺酸钠(SDBS)在界面分离过程中的作用. 模拟发现, 油水两相能够在短时间内分离达到平衡, 形成一个明显的油水界面; 在SDBS存在情况下, 油水界面的分离时间随着SDBS浓度的增加逐渐增加, 达到平衡时SDBS会在界面处形成一个明显的界面膜, 并对油水界面处的水分子有限制作用. 模拟表明, 分子动力学方法可以作为实验的一种补充, 为实验提供必要的微观分子结构信息.
关键词: 油水界面; 阴离子表面活性剂; 分子动力学模拟
Pu(7Fg)+CO(X 1Σ,0,0)的分子反应动力学
李权, 王红艳, 蒋刚, 朱正和
【物理化学学报】doi: 10.3866/PKU.WHXB20020404
基于PuCO分子基态()的分析势能函数, 用准经典的MonteCarlo轨线法对Pu(7Fg)+CO(0,0)的分 子反应动力学过程进行了计算.结果表明, Pu(7Fg)与CO(0,0)碰撞易生成PuCO络合物分子,该反应是无阈能反应,反应截面σ随能量Et的升高而下降,当Et=502.1 kJ•mol-1时,σ几乎为零.
关键词: PuCO;分子反应动力学;轨线法
PuH2气态分子热力学稳定性的理论研究
李权, 徐成刚, 王红艳, 朱正和
【物理化学学报】doi: 10.3866/PKU.WHXB20021018
用密度泛函B3LYP方法计算了PuH2分子的微观性质、不同温度下气态PuH2分子的能量(E)、熵(S)及气态PuH2分子生成反应的标准焓变ΔH、标准熵变ΔS和标准自由能变ΔG.计算结果表明,气态PuH2分子不具有热力学稳定性.
关键词: PuH2;热力学稳定性;密度泛函理论
二氧化钚分子的多体展式势能函数
高涛, 王红艳, 黄整, 朱正和, 孙颖, 汪小琳, 傅依备
【物理化学学报】doi: 10.3866/PKU.WHXB19991206

从导出基态PuO2分子的电子状态X5Σg+正确地判断其离解极限出发, 采用MP2方法, 应用相对论有效原子实模型(RECP)优化出PuO2(X5Σg +)分子稳定构型为线性O-Pu-O(D∞h), 其平衡核间距Re=0.18004nm. 同时也计算出振动频率, 并优化出存在亚稳态的Pu-O-O(C∞v)构型. 使用多体项展式理论方法, 导出了基态PuO2分子的分析势能函数. 该势能表面准确地再现了O-Pu-O(D∞h)平衡结构和亚稳态的Pu-O-O(C∞v)构型. 然后根据势能函数等值图讨论了O(3Pg)+PuO反应的势能面静态特征.

关键词:

PuO2, 基态, 相对论有效原子实势(RECP), 多体展式势能函数

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