The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom st...The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom state instead of one-electron state and a potential function with many-atom interactions instead of Schrodinger equation. The atomic state of pure metals can be constructed by some basic atomic states which obey the Pauli exclusion principle. The electronic structure of Cu metal which is [Ar](3d_n)^(4.89)(3d_c)^(4.77)(4s_f)^(1.34) has been determined by self-conslstency method. Theoretical values of many properties of Cu metal, such as lattice constant, cohesive energy, bulk modulus and temperature dependence of thermal expansion coefficient calculated according to this electronic structure are in good agreement with experiments.展开更多
Two coordination polymers, namely {[Ni（cpna）（H2biim）（H2O）]·H2O}n （1） and {[Mn（cpna）（H2biim）]·H2O}n （2） （H2cpna = 5-（2＇-carboxylphenyl） nicotic acid, H2biim = 2,2＇- biimidazole）,have been ...Two coordination polymers, namely {[Ni（cpna）（H2biim）（H2O）]·H2O}n （1） and {[Mn（cpna）（H2biim）]·H2O}n （2） （H2cpna = 5-（2＇-carboxylphenyl） nicotic acid, H2biim = 2,2＇- biimidazole）,have been hydrothermally synthesized and characterized by elemental analysis, IR, TG, magnetic properties, and single-crystal X-ray diffraction. Compound 1 exhibits a one- dimensional （1D） step-like chain structure, which further builds a three-dimensional （3D） supramolecular architecture via O–HAAAO and N–HAAAO hydrogen-bonding and π-π stacking interactions. Compound 2 possesses a one-dimensional （1D） double chain structure, which is further assembled into a 3D supramolecular framework by N–HAAAO hydrogen bonding and π-π stacking interactions. Magnetic susceptibility measurement indicates that compound 1 shows a weak antiferromagnetic coupling between the nearest Ni（II） centers, with g = 2.11 and J = –1.87 cm^-1.展开更多
Two coordination polymers, namely [Pb（Hbtc）（phen）]n（1） and {[Cd3（btc）2（H2O）4]·2H2O}n（2, H3btc = biphenyl-2,5,3＇-tricarboxylic acid, phen = 1,10-phenanthroline）, were assembled. Single-crystal X-ray d...Two coordination polymers, namely [Pb（Hbtc）（phen）]n（1） and {[Cd3（btc）2（H2O）4]·2H2O}n（2, H3btc = biphenyl-2,5,3＇-tricarboxylic acid, phen = 1,10-phenanthroline）, were assembled. Single-crystal X-ray diffraction studies show that compound 1 possesses a zigzag chain 1D coordination network, which is further extended into a 3D supramolecular architecture via O–H···O hydrogen bonds and π-π packing interactions. Compound 2 features a 3D open framework based on a tricadmium（II） subunit, generating a trinodal 4,4,6-connected net with the 4,4,6T24 topology defined by the point symbol of（44·62）3（46·69）2. Thermal stability and luminescent properties of both compounds were studied and discussed.展开更多
The Rb(NTO) .H2O crystal has been synthesized by reaction of 3-nitro-l,2,4-triazole-5-one (NTO) with Rb2CO3 in aqueous solution. Its crystal structure has been determined. The crystal belongs to monoclinic system. Cry...The Rb(NTO) .H2O crystal has been synthesized by reaction of 3-nitro-l,2,4-triazole-5-one (NTO) with Rb2CO3 in aqueous solution. Its crystal structure has been determined. The crystal belongs to monoclinic system. Crystal structure data: space group P21/ n; a = 0.633 0(1), b = 0.824 1(2), c =1.296 4(3) nm; β = 97.90(1)°; V = 0.669 9 (2) nm3, Z = 4, Dc= 2.306 g/cm3,μ = 7.365 nm-1, F(000) = 448. An eight coordinated compound is formed between Rb+ with oxygen atoms and nitrogen atoms. A layer structure is formed by coordination bonds and hydrogen bonds. The thermal decomposition mechanism of this coordination compound is discussed.展开更多
Two coordination polymers, namely {[Co（L）（H2O）]·H2O}n （1） and [Mn（L）（phen）]n （2, H2L = 5-（pyridin-4-yl）isophthalic acid, phen = 1,10-phenanthroline）, have been hydrothermally synthesized and charact...Two coordination polymers, namely {[Co（L）（H2O）]·H2O}n （1） and [Mn（L）（phen）]n （2, H2L = 5-（pyridin-4-yl）isophthalic acid, phen = 1,10-phenanthroline）, have been hydrothermally synthesized and characterized by elemental analysis, IR, TG, magnetic properties, and single-crystal X-ray diffraction. 1 belongs to the triclinic system, space group Pī with α = 7.2188（7）, b = 10.0835（8）, c = 10.2069（7） ？, α = 113.713（7）, β = 99.490（7）, γ = 104.516（8）o, V = 628.24（9） ？3, C13H11NCoO6, Mr = 336.16, Z = 2, Dc = 1.777 Mg/m3, μ（MoKα） = 1.395 mm–1, F（000） = 342, S = 1.041, the final R = 0.0381 and wR = 0.0819 for 3744 observed reflections （I 〉 2σ（I）） and R = 0.0448 and wR = 0.0874 for all data. 2 belongs to the monoclinic system, space group P2/c with α = 12.9185（3）, b = 10.4343（2）, c = 31.7650（6） ？, β = 101.282（2）o, V = 4199.08（13） ？3, C50H30N6Mn2O8, Mr = 952.68, Z = 4, Dc = 1.507 Mg/m3, μ（MoKα） = 5.447 mm–1, F（000） = 1944, S = 1.128, the final R = 0.1003 and wR = 0.1052 for 8247 observed reflections （I 〉 2σ（I）） and R = 0.2595 and wR = 0.2625 for all data. Single-crystal X-ray diffraction studies show that compound 1 features a 2D sheet structure based on a dicobalt（II） subunit, which is further extended into a 3D metal-organic supramolecular framework by O–H… hydrogen bond. Compound 2 also possesses a 2D sheet, which is held together into a 3D supramolecular architecture via C–H… hydrogen bond and π-π stacking interactions. Magnetic studies for compound 2 show antiferromagnetic coupling between the adjacent metal centers, with J = –11.8 cm–1 and g = 2.12 for 2.展开更多
Two coordination polymers, namely [Co（5-Clnic）2（H2biim）]n 1 and {[Ni（5-Clnic）（Hbiim）]·H2O}n 2（5-Clnic H = 5-halonicotinic acid, H2 biim = 2,2ˊ-biimidazole）, were assembled. Single-crystal X-ray diffrac...Two coordination polymers, namely [Co（5-Clnic）2（H2biim）]n 1 and {[Ni（5-Clnic）（Hbiim）]·H2O}n 2（5-Clnic H = 5-halonicotinic acid, H2 biim = 2,2ˊ-biimidazole）, were assembled. Single-crystal X-ray diffraction studies show that compound 1 possesses a 1D chain coordination network, which is further extended into a 3D supramolecular architecture via N–H…O hydrogen bonds and π-π packing interactions. Compound 2 features a 1D chain structure based on the hexanuclear macrocycles. The adjacent 1D chains are held together into a 3D supramolecular framework via N–H…O and O–H…O hydrogen bonding interactions. Thermal stability and magnetic properties of both compounds were studied and discussed.展开更多
考察了以煤为原料生产的高流动抗冲聚丙烯2240S与其对比牌号石油基聚丙烯YP和AR偏光显微镜的结晶形貌、液氮淬断样品断口形貌、热力学性能和基本物理性能等。结果表明,三种样品综合性能相当,均能满足下游加工应用客户和改性应用客户需求...考察了以煤为原料生产的高流动抗冲聚丙烯2240S与其对比牌号石油基聚丙烯YP和AR偏光显微镜的结晶形貌、液氮淬断样品断口形貌、热力学性能和基本物理性能等。结果表明,三种样品综合性能相当,均能满足下游加工应用客户和改性应用客户需求,但存在一定差异。2240S刚性好,弯曲弹性模量达到1 239 MPa,但韧性略低,常温冲击强度7.0 k J/m^2,需要合理控制乙丙橡胶相的含量,分布及形态,提高产品冲击性能;YP刚性低,弯曲弹性模量达到1 091 MPa,但韧性最好,常温冲击强度11.0 k J/m^2,需降低乙烯和乙丙橡胶相含量,优化产品分子结构,提高产品刚性;AR达到刚韧平衡,弯曲弹性模量为1 175 MPa,常温冲击强度7.9 k J/m^2,乙丙橡胶相粒子大小和分布均匀、综合性能最佳。展开更多
基金Project supported by the Science Foundation of China National Nonferrous Metals Industry Corporation.
文摘The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom state instead of one-electron state and a potential function with many-atom interactions instead of Schrodinger equation. The atomic state of pure metals can be constructed by some basic atomic states which obey the Pauli exclusion principle. The electronic structure of Cu metal which is [Ar](3d_n)^(4.89)(3d_c)^(4.77)(4s_f)^(1.34) has been determined by self-conslstency method. Theoretical values of many properties of Cu metal, such as lattice constant, cohesive energy, bulk modulus and temperature dependence of thermal expansion coefficient calculated according to this electronic structure are in good agreement with experiments.
基金Funded by the National Natural Science Foundation of Shanxi Province(No.2013011011-6)the Subject Team of Taiyuan University of Science and Technology
文摘Two coordination polymers, namely {[Ni（cpna）（H2biim）（H2O）]·H2O}n （1） and {[Mn（cpna）（H2biim）]·H2O}n （2） （H2cpna = 5-（2＇-carboxylphenyl） nicotic acid, H2biim = 2,2＇- biimidazole）,have been hydrothermally synthesized and characterized by elemental analysis, IR, TG, magnetic properties, and single-crystal X-ray diffraction. Compound 1 exhibits a one- dimensional （1D） step-like chain structure, which further builds a three-dimensional （3D） supramolecular architecture via O–HAAAO and N–HAAAO hydrogen-bonding and π-π stacking interactions. Compound 2 possesses a one-dimensional （1D） double chain structure, which is further assembled into a 3D supramolecular framework by N–HAAAO hydrogen bonding and π-π stacking interactions. Magnetic susceptibility measurement indicates that compound 1 shows a weak antiferromagnetic coupling between the nearest Ni（II） centers, with g = 2.11 and J = –1.87 cm^-1.
基金Funded by the National Natural Science Foundation of Shanxi Province(No.2013011011-6)the Subject Team of Taiyuan University of Science and Technology
文摘Two coordination polymers, namely [Pb（Hbtc）（phen）]n（1） and {[Cd3（btc）2（H2O）4]·2H2O}n（2, H3btc = biphenyl-2,5,3＇-tricarboxylic acid, phen = 1,10-phenanthroline）, were assembled. Single-crystal X-ray diffraction studies show that compound 1 possesses a zigzag chain 1D coordination network, which is further extended into a 3D supramolecular architecture via O–H···O hydrogen bonds and π-π packing interactions. Compound 2 features a 3D open framework based on a tricadmium（II） subunit, generating a trinodal 4,4,6-connected net with the 4,4,6T24 topology defined by the point symbol of（44·62）3（46·69）2. Thermal stability and luminescent properties of both compounds were studied and discussed.
文摘The Rb(NTO) .H2O crystal has been synthesized by reaction of 3-nitro-l,2,4-triazole-5-one (NTO) with Rb2CO3 in aqueous solution. Its crystal structure has been determined. The crystal belongs to monoclinic system. Crystal structure data: space group P21/ n; a = 0.633 0(1), b = 0.824 1(2), c =1.296 4(3) nm; β = 97.90(1)°; V = 0.669 9 (2) nm3, Z = 4, Dc= 2.306 g/cm3,μ = 7.365 nm-1, F(000) = 448. An eight coordinated compound is formed between Rb+ with oxygen atoms and nitrogen atoms. A layer structure is formed by coordination bonds and hydrogen bonds. The thermal decomposition mechanism of this coordination compound is discussed.
基金Funded by the National Natural Science Foundation of Shanxi Province(No.2013011011-6)the Subject Team of Taiyuan University of Science and Technology
文摘Two coordination polymers, namely {[Co（L）（H2O）]·H2O}n （1） and [Mn（L）（phen）]n （2, H2L = 5-（pyridin-4-yl）isophthalic acid, phen = 1,10-phenanthroline）, have been hydrothermally synthesized and characterized by elemental analysis, IR, TG, magnetic properties, and single-crystal X-ray diffraction. 1 belongs to the triclinic system, space group Pī with α = 7.2188（7）, b = 10.0835（8）, c = 10.2069（7） ？, α = 113.713（7）, β = 99.490（7）, γ = 104.516（8）o, V = 628.24（9） ？3, C13H11NCoO6, Mr = 336.16, Z = 2, Dc = 1.777 Mg/m3, μ（MoKα） = 1.395 mm–1, F（000） = 342, S = 1.041, the final R = 0.0381 and wR = 0.0819 for 3744 observed reflections （I 〉 2σ（I）） and R = 0.0448 and wR = 0.0874 for all data. 2 belongs to the monoclinic system, space group P2/c with α = 12.9185（3）, b = 10.4343（2）, c = 31.7650（6） ？, β = 101.282（2）o, V = 4199.08（13） ？3, C50H30N6Mn2O8, Mr = 952.68, Z = 4, Dc = 1.507 Mg/m3, μ（MoKα） = 5.447 mm–1, F（000） = 1944, S = 1.128, the final R = 0.1003 and wR = 0.1052 for 8247 observed reflections （I 〉 2σ（I）） and R = 0.2595 and wR = 0.2625 for all data. Single-crystal X-ray diffraction studies show that compound 1 features a 2D sheet structure based on a dicobalt（II） subunit, which is further extended into a 3D metal-organic supramolecular framework by O–H… hydrogen bond. Compound 2 also possesses a 2D sheet, which is held together into a 3D supramolecular architecture via C–H… hydrogen bond and π-π stacking interactions. Magnetic studies for compound 2 show antiferromagnetic coupling between the adjacent metal centers, with J = –11.8 cm–1 and g = 2.12 for 2.
基金supported by the Natural Science Foundation of Shanxi Province(No.2013011011-6)the Subject Team of Taiyuan University of Science and Technology
文摘Two coordination polymers, namely [Co（5-Clnic）2（H2biim）]n 1 and {[Ni（5-Clnic）（Hbiim）]·H2O}n 2（5-Clnic H = 5-halonicotinic acid, H2 biim = 2,2ˊ-biimidazole）, were assembled. Single-crystal X-ray diffraction studies show that compound 1 possesses a 1D chain coordination network, which is further extended into a 3D supramolecular architecture via N–H…O hydrogen bonds and π-π packing interactions. Compound 2 features a 1D chain structure based on the hexanuclear macrocycles. The adjacent 1D chains are held together into a 3D supramolecular framework via N–H…O and O–H…O hydrogen bonding interactions. Thermal stability and magnetic properties of both compounds were studied and discussed.
文摘考察了以煤为原料生产的高流动抗冲聚丙烯2240S与其对比牌号石油基聚丙烯YP和AR偏光显微镜的结晶形貌、液氮淬断样品断口形貌、热力学性能和基本物理性能等。结果表明,三种样品综合性能相当,均能满足下游加工应用客户和改性应用客户需求,但存在一定差异。2240S刚性好,弯曲弹性模量达到1 239 MPa,但韧性略低,常温冲击强度7.0 k J/m^2,需要合理控制乙丙橡胶相的含量,分布及形态,提高产品冲击性能;YP刚性低,弯曲弹性模量达到1 091 MPa,但韧性最好,常温冲击强度11.0 k J/m^2,需降低乙烯和乙丙橡胶相含量,优化产品分子结构,提高产品刚性;AR达到刚韧平衡,弯曲弹性模量为1 175 MPa,常温冲击强度7.9 k J/m^2,乙丙橡胶相粒子大小和分布均匀、综合性能最佳。
