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Density Functional Studies on Isonicotinato Lead(II) Complex [Pb(C_5H_4NCOO)_2]被引量：1: 《Chinese Journal of Structural Chemistry》2006年第6期657-662,共6页ZHAO Pu-Su JIAN Fang-Fang LI Chun-Lei ZHENG Jian; This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06); The title compound of isonicotinato lead（Ⅱ） [Pb（C5H4NCOO）2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead（Ⅱ） ion adopts 4-coordinate geometry. Atomic charge dist...; 关键词：isonicotinato lead（Ⅱ） complex density functional theory electronic spectra thermal property analysis the second order optical nonlinearity

Theoretical and Experimental Studies on the Metal Complex of Diethylenetriamino-trioxo-molybdenum(VI) [MoO_3(NH_2C_2H_4NHC_2H_4NH_2)]: 《Chinese Journal of Structural Chemistry》2006年第4期497-502,共6页建方方张拦赵朴素郑键; This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06); For diethylenetriamino-trioxo-molybdenum（Ⅵ）, density functional theory （DFT） method calculations of the structure, atomic charge distributions, electronic spectra, natural population analyses and thermodynamic pr...; 关键词：diethylenetriamino-trioxo-molybdenum（Ⅵ） DFT electronic spectra second order optical nonlinearity

What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole被引量：2: 《Chinese Journal of Structural Chemistry》2006年第3期271-278,共8页建方方赵朴素白正帅张栏; This work was supported by the Natural Science Foundation of Shandong Province (No.Y2002B06); The geometry of 2-mercaptobenzothiazole （MBT） and its tautomeric form of benzothiazole-2-thione are optimized at B3LYP/6-311 G＊＊ and HF/6-311 G＊＊ levels, respectively. The crystal structure of benzothiazole-2-th...; 关键词：2-MERCAPTOBENZOTHIAZOLE tautomeric form crystal structure ab initio calculation

Density Functional Calculations on a Double Hydrogen-bonded Dimer: 《Chinese Journal of Structural Chemistry》2005年第2期184-190,共7页建方方赵朴素汪庆祥; This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06); Density functional theory (DFT) calculations on a double hydrogen-bonded dimer of o-hydroxybenzoic acid were carried out at the B3LYP/6-31G* level. The optimized geometry of the dimer closely resembles that of the c...; 关键词：hydrogen bond DIMER density functional theory natural bond orbital thermodynamic properties

Trihydrated Complex of Tetrabenzimidazole Copper(Ⅱ) Sulfate: 《Chemical Research in Chinese Universities》2005年第1期12-16,共5页JIANFang-fang WANGHuan-xiang XIAOHai-lian JIAOKui; Supported by the Natural Science Foundation of Shandong Province(No.Y2 0 0 2 B0 6 ); A Trihydrated complex of benzimidazole copper(Ⅱ) sulfate [(C 7H 6N 2) 4CuSO 4]·3H 2O was synthesized and structurally characterized. The crystal structure of this compound is built up of six solvated water mol...; 关键词：BENZIMIDAZOLE Copper(Ⅱ) complex Crystal structure EPR Magnetic susceptibility

Synthesis and Crystal Structure of a New Dinuclear Manganese(Ⅱ) Manganese(Ⅲ) Complex of a Macrocyclic Ligand被引量：1: 《Chemical Research in Chinese Universities》2004年第6期725-728,共4页JIANFang-fang XIAOHai-lian XULiang-zhong PANGLei; the Natural Science Foundation of Shandong Province(No.Y2 0 0 2 B0 6 ); A mixed-valence dinuclear manganese complex, [Mn ⅡMn ⅢL](ClO 4)·1/2MeOH, where L is a macrocyclic ligand derived from the cyclocondensation of sodium 2,6-diformyl-4-methylphenolate with N,N-bis(2-aminoethyl)-2-h...; 关键词：Dinuclear manganese complex Macrocyclic compound Crystal structure

Crystal Structure and Density Functional Theory Studies of (p-Methoxyphenyl) Thiosemicarbazide被引量：3: 《Chinese Journal of Structural Chemistry》2004年第11期1256-1261,共6页建方方赵朴素侯玉霞; This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06); The title compound [CH3OC6H4NHNHCSNH2] has been characterized by ele- mental analysis, IR, electronic absorption spectra and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2...; 关键词：crystal structure density functional theory thermodynamic property

Synthesis and Structure Characterization of Novel Triazole Compounds Containing 1,3-Dioxolane: 《Chemical Research in Chinese Universities》2004年第5期558-561,共4页XULiang-zhong JIANFang-fang NIUShu-yan JIANGZhi-guo; Supported by the Natural Science Foundation of Shandong Province(No.Y2 0 0 2 B0 6 ); Five novel triazole compounds containing group 1,3-dioxolane were designed and synthesized by taking difenoconazole as the start compound and changing diphenyl ether for benzyl phenyl ether. Their structures were conf...; 关键词：DIOXOLANE 1 2 4-TRIAZOLE Crystal structure Biological activity

Structure and Thermal Properties of Transition Metal Imidazole Chloride被引量：4: 《Chinese Journal of Structural Chemistry》2004年第9期979-984,共6页建方方仝玉萍肖海连汪庆祥焦奎; This work was supported by the Natural Science Foundation of Shandong Province (No.Y2002B06); The X-ray single-crystal structure analyses have been determined for two metal imidazole chlorides: [Fe(Im)6]Cl24H2O 1 and [CuCl(Im)4]Cl 2 (Im = imidazole). The red crystal of compound 1 is of triclinic, space group P...; 关键词：imidazole ligand crystal structure chloride compound thermal property

Synthesis, Crystal Structure and Thermal Stability of (Diacetylacetone)(diimidazole)Nickel(II) Complex被引量：1: 《Chinese Journal of Structural Chemistry》2004年第9期975-978,共4页建方方庞蕾肖海连孙萍萍; This work was supported bythe Natural Science Foundation of Shandong Province (No. Y2002B06) and Science Research Foundation of Qingdao University of Science and Technology (No. 03Z08); The title compound, [Ni(acac)2(Im)2] (acac = acetylacetone), has been obtained by the reaction of Ni(acac)2 with imidazole ligand in the ethanol solvent. The blue crystal is of triclinic, space group Pi with a = 7.472...; 关键词：nickel(II) complex crystal structure thermal property acetylacetone ligand

国家自然科学基金(Y2002B06)