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Chinese Journal of Structural Chemistry 2004年第4期23卷 407-412页

作者：张献明武海顺陈小明 Department of Chemistry Shanxi Normal UniversityLinfenShanxi 041004China School of Chemistry and Chemical Engineering Sun Yat-Sen UniversityGuangzhou 510275China

A new organic-inorganic hybrid material [Na6(H2O)16(dod)2V10O28] (dod = 1,4- diazoniabicyclo[2,2,2]octane-1,4-diacetate) has been synthesized and X-ray single-crystal structural analysis reveals it crystallizes in triclinic, space group P with a = 11.533(7), b = 12.031(7), c = 12.187(4) ? a = 72.47(1), b = 73.16(1), g = 68.21(1)o, C20H64N4Na6O52V10, V = 1467(1) ?, Z = 1, Mr = 1840.1, Dc = 2.083 g/cm3, MoKa, l = 0.71073 ? m = 1.686, F(000) = 924, S = 1.027, the final R = 0.0538 and wR = 0.1272 for 4398 observed reflections. The compound has a three-dimensional frame- work constructed from decavanadate clusters, NaO chains and dod ligands. A variety of OH…O and CH…O hydrogen bonds play an important role in stabilizing the framework.

关键词： organic-inorganic hybrid decavanadate Na-O chain hydrogen bond

2D-QSARs of 1-Alkoxymethyl-5-alkyl-6-naphthylmethyl Uracils as HEPT Analogues with Anti-HIV-1 Activity

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Chinese Journal of Structural Chemistry 2008年第12期27卷 1519-1525页

作者：殷丽琴杨晓梅余仕问姚立峰胡栋宝谢小光 Department of Chemistry Yunnan University Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University)Ministry of Education

The two-dimensional Quantitative Structure-Activity Relationship （2D-QSAR） models have been developed to estimate and predict the inhibitory activities of a series of HEPT analogues against HIV-1 by using quantum chemical parameters and physicochemical parameters. The best model of three parameters yields r = 0.908, r^2A = 0.800 and s = 0.467 based on stepwise multiple regression （SMR） method. The stability of the model has been verified by t-test, and the results show that the model has perfect robustness. The predictive power of QSAR models has been tested by Leave-One-Out （LOO） and Leave-Group（regularly random set）-Out（LGO） procedure Cross-Validation methodology. The r^2cv of 0.755 and r^2pred of 0.759 were obtained, respectively.

关键词： QSAR quantum chemical parameters stepwise multiple regression Cross-Validation methodology

QSBR Study on the Biodegradation Rate Constant of Chloro-phenol Compounds

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Chinese Journal of Structural Chemistry 2010年第6期29卷 895-899页

作者：陈怡君王遵尧毛亮高士祥 State Key Laboratory of Pollution Control and Resource Reuse School of the EnvironmentNanjing University

Structural and thermodynamic parameters of 16 chloro-phenol compounds in water solution were calculated and fully optimized by using Onsager model in self-consistent reaction field（SCRF） based on the B3LYP/6-311G＊＊ *** quantum chemical parameters were used as theoretical descriptors to correlate with the experimental biodegradation rate constant（Kb） of 16 compounds by stepwise multiple linear *** a result,a three-parameter model including molecular average polarizability（α）,entropy（Sθ）,and molar heat capacity at constant volume（CVθ） were established for Kb prediction,which was proposed with correlation coefficient R2 = 0.894.α exhibits the most significant effect on *** analysis and standard t-value test were applied to validate the *** expected,this model exhibits good robustness and prediction ability,which can be used in Kb prediction of analogs.

关键词： chloro-phenol biodegradation rate constant(Kb) density functional theory(DFT) QSBR

Synthesis and Structure of Dimolybdenum(I) Carbonyl Compound with Thiolate and Carboxylate Mixed-tri-bridging Ligands [Bu_4N][Mo_2(CO)_6(SC_6H_4Cl-p)_2(CF_3COO)]

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Chinese Journal of Structural Chemistry 2001年第5期20卷 381-383页

作者：潘国华庄伯涛等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 350002

The crystal of the title compound with formula C36H44Cl2F3Mo2NO8S2 (Mr = 10002.62) crystallized in monoclinic, space group P21/n, with a = 9.6184(1), b = 22.3476(2), c = 20.7758(2) ?, ( = 90.172(1)(, V = 4465.70(7) ?3, Z = 4, Dc = 1.491 g/cm3, F(000) = 2032, ( = 0.833 mm－1, Final R = 0.0665 and wR = 0.1650 for 5044 reflections with I >2.0( (I). The crystal structure revealed that the Mo2S2 core is planar, and the trifluoroacetic group acts as a bidentate bridging ligand and coordinates to two Mo atoms forming a five-membered ring plane, in which the Mo-Mo bond distance is 2.9222(9) ? and the O-C-O angle is 131.8(7)

关键词： molybdenum(I) compound synthesis structure Mo_2S_2 unit carboxylate ligand

Theoretical Study on the Intermolecular Interactions of Tetrazole Dimers

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Chinese Journal of Structural Chemistry 2005年第10期24卷 1203-1210页

作者： ZHOU Su-Qin JU Xue-Hai XIAO He-Ming Department of Chemistry Nanjing University of Science and Technology Nanjing 210094 China

Tetrazole monomers （Ⅰ, Ⅱ） and all of their possible stable dimers （1, 2, 3, 4, 5, 6, 7 and 8） were fully optimized by DFT method at the B3LYP/6-311＋＋G^＊＊ level. Among the eight dimers, there were two 1H-tetrazole dimers, three 2H-tetrazole dimers and three hetero dimers of 1H-tetrazole and 2H-tetrazole. Vibrational frequencies were calculated to ascertain that each structure was stable （no imaginary frequencies）. The basis set superposition errors （BSSE） are 2.78, 2.28, 2.97, 2.75, 2.74, 2.18, 1.23 and 3.10 kJ/mol, and the zero point energy （ZPE） corrections for the interaction energies are 4.88, 4.18, 3.87, 3.65, 3.54, 3.22, 2.87 and 4.34 kJ/mol for 1, 2, 3, 4, 5, 6, 7 and 8, respectively. After BSSE and ZPE corrections, the greatest corrected intermolecular interaction energy of the dimers is -43.71 kJ/mol. The charge redistribution mainly occurs on the adjacent N-H…N atoms between submolecules. The charge transfer between two subsystems is very small. Natural bond orbital （NBO） analysis was performed to reveal the origin of the interaction. Based on the statistical thermodynamic method, the standard thermodynamic functions, heat capacities （C^0P）, entropies （S^0T） and thermal corrections to enthalpy （H^0T）, and the changes of thermodynamic properties from monomer to dimer in the temperature range of 200.00 K to 700 K have been obtained. 1H-tetrazole monomer can spontaneously turn into two stable dimers at 298.15 K.

关键词： tetrazole dimer intermolecular interaction DFT natural bond orbital,thermodynamic properties

Syntheses and Crystal Structures of Bis-[oxo-bis(p-ferrocenylbenzoxy di-n-propyltin)](I) and Bis[oxo-bis(β-ferrocenoylpropionyloxy di-n-propyltin )](II)

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Chinese Journal of Structural Chemistry 2003年第6期22卷 647-652页

作者： PENG Bin SUN Li-Juan CHANG Wei-Xing XIE Qing-Lan② (National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China) National Key Laboratory of Elemento-Organic Chemistry Nankai University

Bis-[oxo-bis(p-ferrocenylbenzoxy di-n-propyltin)] I and bis-[oxo-bis(-ferrocenoyl- propionyloxy di-n-propyltin)] II were synthesized and their crystal structures have been determined by X-ray diffraction analysis. The compound I2C6H6 ([(FcC6H4COOSnPr2)2O]22C6H6 or C92H108Fe4O10Sn42C6H6, Mr = 2384.16) is of triclinic, space group P?with a = 12.826(4), b = 13.099(5), c = 17.539(5) ? = 78.229(5), ?= 71.852(5), = 62.746(5)? V = 2483(1) ?, Z = 1, Dc = 1.490 g/cm3, = 0.71073 ? (MoK? =1.611 mm-1 and F(000) = 1128. The structure was refined to R = 0.0491 and wR = 0.1053 for 4690 unique reflections with I > 2(I). The compound IIC6H6 ([(FcCOCH2CH2COOSnPr2)2O]2C6H6 or C80H108Fe4O14Sn4C6H6, Mr = 2115.93) is of triclinic, space group P?with a = 11.260(4), b = 14.126(5), c = 15.961(6) ? = 91.400(6), = 110.654(6), = 104.931(6), V = 2277(1) 3, Z = 1, Dc = 1.510 g/cm3, = 0.71073 ? (MoK? = 1.750 mm-1 and F(000) = 1046. The structure was refined to R = 0.0466 and wR = 0.1138 for 5061 unique reflections with I > 2(I). The two compounds have the similar structures: both are dimers containing centrosymmetric Sn2O2 cores. But there are some differences in the ligating modes between the carboxylate groups and the Sn atoms.

关键词： ferrocenecarboxylate diorganotin dimers X-ray diffraction

Left-Symmetric Algebra Structures on the Planar Galilean Conformal Algebra

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Algebra Colloquium 2019年第2期26卷 285-308页

作者： Lili Chi Jiancai Sun Department of Mathematics Shanghai University Shanghai 200444 China

In this paper, we mainly determine the compatible left-symmetric algebra structures on the planar Galilean conformal algebra with some natural grading conditions. The results of earlier work on left-symmetric algebra structures on the twisted Heisenberg-Virasoro algebra play an important role in determining these compatible structures. As a corollary, any such left-symmetric algebra contains an infinite-dimensional non-trivial subalgebra that is also a submodule of the regular module.

关键词： planar Galilean conformal algebra twisted Heisenberg-Virasoro algebra leftsymme trie algebra

Synthesis and Structure of a New Dinuclear Molybdenum(I) Compound with Cyclohexanthiolate Ligand, [Mo_2(SC_6H_(11))_2(CO)_6(CH_3CN)_2]

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Chinese Journal of Structural Chemistry 2004年第12期23卷 1342-1345页

作者：周张锋庄伯涛吴克琛韦永勤洪涛张明昕莽朝永刘彩萍林晨升 StateKeyLaboratoryofStructuralChemistry FujianInstituteofResearchontheStructureofMatterTheChineseAcademyofSciencesFuzhouFujian350002China

The reaction of [Et4N]2[Mo2(SC6H11)2(CO)8] and I2 in MeCN affords a new dinu- clear molybdenum(I) complex [Mo2(SC6H11)2(CO)6(CH3CN)2] 1 (Mr = 672.46). The crystal and molecular structures have been determined by X-ray single-crystal diffraction. 1 crystallizes in monoclinic, space group P21/c with a = 9.302(1), b = 15.514(2), c = 9.307(1) ?, β = 92.979(2)o, V = 1341.4(3) ?3, Z = 2, Dc = 1.665 g/cm3, μ = 11.28 cm-1, F(000) = 676, R = 0.0461 and wR = 0.1274 for 1702 observed reflections with I > 2σ(I). 1 possesses a rhombic bimetallic core MoS2Mo with the Mo–Mo bond length of 2.9712(4) ? and Mo–S of 2.4821(5) ?.

关键词： molybdenum(I)-compound synthesis structure Mo2S2 core

Synthesis and Structure of a New Dinuclear Tungsten(I) Compound with Phenylselenol Ligand,[W_2(SePh)_2(CO)_6(MeCN)_2]

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Chinese Journal of Structural Chemistry 2006年第9期25卷 1039-1042页

作者： ZHOU Zhang-Feng ZHUANG Bo-Tao WU Ke-Chen YAO Yuan-Gen State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China

The reaction of Et4NCI, C6H5SeNa and W（CO）6 in MeCN afforded a new dinuclear tungsten（Ⅰ） complex W2（SePh）2（CO）6（MeCN）2 1 （Mr = 929.98）. The crystal structure has been determined by X-ray single-crystal diffraction. 1 Crystallizes in monoclinic, space group P2 1/n with a = 7.501（1）, b = 18.387（2）, c = 9.491（1） A,β= 103.897（2）°, V= 1270.6（3） A^3, Z = 2, Dc = 2.431 g/cm^3, μ = 119.50 cm^-1, F（000） = 852, R = 0.0695 and wR = 0.1724 for 2220 independent reflections with 1 〉 2σ（I）. The X-ray structure analysis reveals that the W2Se2 core of 1 is planar with W-W bond length of 3.0433（13） A and W-Se of 2.5922（17）A.

关键词： tungsten(I)-eompound synthesis structure IR spectra

Mapping the Compositions of Zinc Tantalate for Optimum Photocatalytic Performance in Degradation of Organic Pollutants

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Chinese Journal of Structural Chemistry 2012年第9期31卷 1271-1280页

作者：王运健黄新松李丽萍李广社 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of Sciences

This work aims at mapping the compositions of zinc tantalate for optimum photocatalytic performance in degradation of organic pollutants. Three zinc tantalates, low-temperature form ZnTa2O6 （LT-ZnTa2O6）, high-temperature form ZnTa2O6 （HT-ZnTa2O6）, and Zn3Ta2O8 were prepared by solid state method. Photocatalytic activities of these zinc tantalates were tested for the degradation of methyl orange under UV irradiation and compared with Sr2Ta2O7, an efficient catalyst previously reported. It is found that the photocatalytic activity of these tantalates follows such a sequence： LT-ZnTa2O6 〉 Sr2Ta2O7 〉 HT-ZnTa2O6 〉 Zn3Ta2O8, in which LT-ZnTa2O6 shows an optimum activity at least twice higher than Sr2Ta2O7. This photocatalytic performance was revealed to primarily originate from the formation of ·OH radicals as indicated by photo- luminescence measurements. The synergistic effects of chemical compositions, crystal structure, and band structure on photocatalytic performances were discussed.

关键词： zinc tantalate photocatalysis ,OH group