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Synthesis, Structure and DFT Investigation into a Copper(II) Compound Consisting of 4,7-diphenyl-1,10-phentheanthroline

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Chinese Journal of Structural Chemistry 2005年第12期24卷 1375-1380页

作者： li Hao-Hong CHEN Zhi-Rong REN Yong-Gang li jun-qian HUANG Chang-Cang ZHAO Bin College of Chemistry and Chemical Engineering Fuzhou University Fuzhou Fujian 350002 China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterThe Chinese Academy of SciencesFuzhou Fujian 35002 China

The copper（Ⅱ） DPP adduct Cu（DPP）（DMF）2（H2O）-（ClO4）2 1 （DPP = 4,7-diphenyl-1, 10-phentheanthroline, DMF = N,N＇-dimethyl formamide） has been prepared by a direct synthetic method and structurally characterized. It presents a mononuclear structure and crystallizes in triclinic, space group P1 with a = 9.8717（2）, b = 12.579, c = 14.7574（2） A, α = 67.976（6）,β = 82.031（9）, γ = 80.343（9）°, V = 1668.96（9）A, Z = 1, Dc= 1.495 g/cm^3,/t（MoKα） = 0.877 mm^-1, F（000） = 774, C60H64Cl4Cu2N8O221 Mr = 1502.09, the final R1= 0.0643 and wR2 = 0.1799 for 6153 observed reflections with 1 〉 2σ（1）. Structure analysis shows that copper atom presents an unusual fivecoordination of square pyramid geometry. The whole structure is stabilized by π-π stacking interactions and static attractive forces from [ClO4]-anions. Based on crystal data, quantum chemistry calculation on DFF/B3LPY level was used to reveal the electronic structure of 1.

关键词： Cu(Ⅱ) complexes 4,7-diphenyl-1,10-phentheanthroline DFT calculation

Interaction of Photoactive[Fe(CN)_6]^(4-) with TiO_2 Anatase(101) Surface:A Periodic Density Functional Theory Study

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Chinese Journal of Structural Chemistry 2007年第3期26卷 361-366页

作者： XU Ying CHEN Wen-Kai CAO Mei-Juan liU Shu-Hong li jun-qian Department of Chemistry Fuzhou University Fuzhou Fujian 350002 China

The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe（CN）6]^4- on TiOz anatase（101） surface. Our calculations reveal that the surface-modified anatase system has large adsorption energy and a much narrower band gap. [Fe（CN）6]^4- adsorption on the （101） surface could lead to a large red shift of the anatase optical absorption threshold, which extends into a visible region significantly. The calculated results are in agreement with the experiment and other theoretical studies reasonably. It is very important for the understanding and further development ofphotovoltaic materials that are active under visible light.

关键词： density functional theory (DFT) [Fe(CN)6]^4- anatase(101) surface adsorption absorption

Synthesis and Structure of A Novel Quasi-Two Dimensional Organic-inorganic Hybrid Coordination Polymer:{[Cu(en)_2][Ag_2I_4]}_n

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Chinese Journal of Structural Chemistry 2006年第2期25卷 149-152页

作者： SUN ling-Guo li Hao-Hong CHEN Zhi-Rong HUANG Chang-Cang ZHAO Bin li jun-qian College of Chemistry and Chemical Engineering Fuzhou University Fuzhou Fujian 350002 China

A novel coordination polymer {[Cu（en）2][Ag2I4]}, （en = ethylenediamine） was synthesized by the reaction of NaAgI2 and Cu（en）2（NO3）2·2H2O at room temperature with pH = 6.0, and the structure was characterized by X-ray single-crystal diffraction. It crystallizes in monoclinic, space group C2/m, with a=10.646（2）, b = 13.304（3）, c = 6.8445（14） ,A°, β = 118.95（3）°, C4H16N4CuAg2I4, Mr = 907.10, V= 848.3（4） A°^3, Z= 2, Dc = 3.551 g/cm^3, F（000） = 806, μ（MoKa） = 10.787 mm^-1, the final R1 = 0.0256 and wR2 = 0.0654 for 900 observed reflections with I 〉 2σ（I）. According to structural analysis, the title compound consists of template cation [Cu（en）2]^2＋ and inorganic chain [Ag2I4]n^2-. The polymeric negative chain [Ag2I4]n^2- is built up from pairs of AgI4 tetrahedron by sharing one edge. Through N-H…I hydrogen-bonding interactions, the whole structure represents a quasi-two dimensional arrangement. Electrostatic attraction exists between organic cations and inorganic chains, leading to a so-called organic-inorganic hybrid structure.

关键词： coordination polymer single-crystal diffraction template synthesis iodide

The Mechanism of Heating Rate on the Secondary Recrystallization Evolution in Grain Oriented Silicon Steel

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 275-282页

作者： GAO qian li jun WANG Xianhui CAO Laifu GONG Jian li Bo Central Iron and Steel Research Institute Group Beijing 100081China Shougang Zhixin Electromagnetic Material R&D(Beijing)Co. Ltd.Beijing 101300China Beijing Shougang Co. Ltd.Qian’an 064404China

Grain-oriented silicon steels were prepared at different heating rates during high temperature annealing,in which the evolution of magnetic properties,grain orientations and precipitates were *** illustrate the Zener factor,the diameter and number density of precipitates of interrupted testing samples were statistically *** effect of precipitate ripening on the Goss texture and magnetic property was *** indicated that the trend of Zener factor was similar under different heating rates,first increasing and then decreasing,and that the precipitate maturing was greatly inhibited as the heating rate *** recrystallization was developed at the temperature of 1010℃when a heating rate of 5℃/h was used,resulting in Goss,Brass and{110}oriented grains growing abnormally and a magnetic induction intensity of ***,increasing the heating rate to 20℃/h would inhibit the development of undesirable oriented grains and obtain a sharp Goss ***,when the heating rate was extremely fast,such as 40℃/h,poor secondary recrystallization was developed with many island grains,corresponding to a decrease in magnetic induction intensity to 1.87 *** a suitable heating rate of 20℃/h,the sharpest Goss texture and the highest magnetic induction of 1.94 T with an onset secondary recrystallization temperature of 1020℃were found among the experimental variables in this *** heating rate affected the initial temperature of secondary recrystallization by controlling the maturation of precipitates,leading to the deviation and dispersion of Goss texture,thereby reducing the magnetic properties.

关键词： high temperature annealing heating rate secondary recrystallization grain oriented silicon steel

Differentiation of pyogenic hepatic abscesses from malignant mimickers using multislice-based texture acquired from contrast-enhanced computed tomography

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Hepatobiliary & Pancreatic Diseases International 2016年第4期15卷 391-398页

作者： Shi-Teng Suo Zhi-Guo Zhuang Meng-Qiu Cao li-jun qian Xin Wang Run-lin Gao Yu Fan Jian-Rong Xu Department of Radiology Renji-Hospitall School of MedicineShanghai Jiaotong UniversityShanghai 200127China Department of Hepatic Surgery Renji-Hospitall School of MedicineShanghai Jiaotong UniversityShanghai 200127China Department of Pathology Renji-Hospitall School of MedicineShanghai Jiaotong UniversityShanghai 200127China

BACKGROUND： Pyogenic hepatic abscess may mimic primary or secondary carcinoma of the liver on contrast-enhanced computed tomography（CECT）. The present study was to explore the usefulness of the analysis of multislice-based texture acquired from CECT in the differentiation between pyogenic hepatic abscesses and malignant ***： This retrospective study included 25 abscesses in 20 patients and 33 tumors in 26 subjects who underwent CECT. To make comparison, we also enrolled 19 patients with hepatic single simple cyst. The images from CECT were analyzed using a Laplacian of Gaussian band-pass filter（5 filter levels with sigma weighting ranging from 1.0 to 2.5）. We also quantified the uniformity, entropy, kurtosis and skewness of the multislice-based texture at different sigma weightings. Statistical significance for these parameters was tested with oneway ANOVA followed by Tukey honestly significant difference（HSD） test. Diagnostic performance was evaluated using the receiver operating characteristic（ROC） curve ***： There were significant differences in entropy and uniformity at all sigma weightings（P〈0.001） among hepatic abscesses, malignant mimickers and simple cysts. The significant difference in kurtosis and skewness was shown at sigma 1.8 and 2.0 weightings（P=0.002-0.006）. Tukey HSD testshowed that the abscesses had a significantly higher entropy and lower uniformity compared with malignant mimickers（P=0.000-0.004）. Entropy（at a sigma 2.0 weighting） had the largest area under the ROC curve（0.888） in differentiating abscesses from malignant mimickers, with a sensitivity of 81.8% and a specificity of 88.0% when the cutoff value was set to ***： Multislice-based texture analysis may be useful for differentiating pyogenic hepatic abscesses from malignant mimickers.

关键词： texture analysis contrast-enhanced computed tomography liver pyogenic hepatic abscess malignant mimicker

ADF Studies of Neutral Small C_n(n=3～6)High-symmetry Clusters

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Chinese Journal of Structural Chemistry 2000年第3期19卷 168-173页

作者： HUANG Xin\ li jun qian ② (Department of Chemistry, Fuzhou University, Fuzhou, 350002, China) (State Key Laboratory of Structural Chemistry, Fuzhou, 350002, China) 福州大学福建福州 350 0 0 2 中科院福建物质结构所结构化学国家重点实验室福建福州 350 0 0 2

The geometries, electronic structures of pure carbon clusters were investigated in the range of C 3 to C 6 size. To obtain accurate results, the STO double zeta basis sets with a polarization function are selected. The main focuses are on the new geometry, electronic structures of carbon clusters, such as the three dimensional structure for C 4, C 5 and so on. The clusters are found to have more isomers corresponding to different geometries and spin multiplicities close to their ground states. We find that the spin multiplicity of the ground state or close to ground state of odd numbered linear chain is 1. But in even numbered linear chains, the spin multiplicity is 3. In odd numbered cyclic structure without branch chain, the spin multiplicity of the ground state or close ground state is 3, and that of even numbered is 1. But the three dimensional structure disagree those principles.

关键词： small carbon clusters density function geometry eletronic structure spin multiplicity

A Novel Platinum(Ⅳ) Halide Anion as Ethyl-triphenylphosphenonium Salt: Synthetic, Structural and Theoretical Study

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Chinese Journal of Structural Chemistry 2005年第11期24卷 1318-1323页

作者： li Hao-Hong CHEN Zhi-Rong WANG Cang REN Yong-Gang li jun-qian HUANG Chang-Cang ZHAO Bin College of Chemistry and Chemical Engineering Fuzhou University Fujian 350002 China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China 不详

A novel platinum（Ⅳ） complex [Ph3PEt]2[PtCl6] 1 obtained from the reaction of H2PtCl6 and [Ph3PEt]I （Ph3PEt^＋ = ethyl-triphenylphosphenonium） has been structurally characterized. It crystallizes in triclinic, space group P1 with a = 10.20850（10）, b = 10.33870（10）, c = 10.814 .A a = 79.453（12）, β = 66.879（ 11 ）, γ = 72.461 （10）°, V = 998.14（9） A^3, Z = 1, Dc = 1.648 g/cm^3, μ（MoKa） = 4.025 mm^-1, F（000） = 490, C40H40Cl6P2Pt, Mr = 990.44, the final R = 0.0270 and wR = 0.0617 for 5787 observed reflections with 1 〉 2σ（Ⅰ）. Structure analysis indicates that the platinum atom almost has the ideal octahedral coordination geometry of PtCl6. The quaternary phosphate cations （Ph3PEt^＋） acting as counter ions are in combination with PtCl6 anions by static attracting forces and H-bonds. Upon the hydrogen bonds existing between cations and anions, the whole structure represents a chain-like construction. Based on the crystal data, quantum chemistry calculation at the DFT/B3LPY level was carded out to reveal the electronic structure of 1.

关键词： platinum(Ⅳ) complexes ethyl-triphenylphosphenonium DFT calculation

难熔固体MX(M=Sc,Ti,V;X=C,N,O)电子结构和力学性质的密度泛函研究

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高等学校化学学报 2001年第3期22卷 460-464页

作者：李俊篯章永凡福州大学化学系

采用密度泛函方法对 MX( M=Sc,Ti,V;X=C,N,O)固体的体相电子结构和力学性质进行了系统研究 .计算结果表明 ,对于金属原子相同的同一系列化合物 ,氮化物具有最大的体模量 ;进一步的研究可知 ,随着外界压力的增大 ,化合物由 Na Cl构型向 C... 详细信息

采用密度泛函方法对 MX( M=Sc,Ti,V;X=C,N,O)固体的体相电子结构和力学性质进行了系统研究 .计算结果表明 ,对于金属原子相同的同一系列化合物 ,氮化物具有最大的体模量 ;进一步的研究可知 ,随着外界压力的增大 ,化合物由 Na Cl构型向 Cs Cl构型转变由易到难的顺序依次是氧化物、氮化物和碳化物 .本文还首次用密度泛函方法系统地计算了各化合物的能带结构和态密度 ,并对该类型化合物的导电性能进行了探讨 .

关键词：过渡金属碳化物密度泛函理论能带结构态密度体模量力学性质过渡金属氮化物过渡金属氧化物

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三维喷动流化床流动特性数值模拟

燃烧科学与技术 2007年第4期13卷 309-313页

作者：李乾军章名耀东南大学洁净煤发电及燃烧技术教育部重点实验室南京210096

为了研究喷动流化床煤部分气化炉的气-固流动特性,采用三维欧拉多相流模型和颗粒动能理论相结合的数学模型,对一台直径100 mm的喷动流化床试验台进行了数值模拟研究.研究内容包括喷动流化床不同工况下内部射流的发展、气-固流动特性、... 详细信息

为了研究喷动流化床煤部分气化炉的气-固流动特性,采用三维欧拉多相流模型和颗粒动能理论相结合的数学模型,对一台直径100 mm的喷动流化床试验台进行了数值模拟研究.研究内容包括喷动流化床不同工况下内部射流的发展、气-固流动特性、典型工况下气体速度分布、颗粒速度分布以及由于颗粒碰撞引起的颗粒相压力分布.模拟结果表明:典型工况下,当喷动风与总风的比例为50%时,流场有利于煤气化;气体曳力和颗粒碰撞对环形区颗粒特别是靠墙区颗粒的运动影响很大.为了验证模型的合理性,采用文献中的试验工况进行计算,计算结果和文献中的测量值吻合较好.

关键词：喷动流化床欧拉法气-固两相流颗粒动能理论数值模拟