Adsorption of 1,3,5-triphenylbenzene （TPB） molecules on Cu（100） surface is studied using ultraviolet photo- electron spectroscopy （UPS） and density functional theory （DFT） calculations. Researches on the botto...Adsorption of 1,3,5-triphenylbenzene （TPB） molecules on Cu（100） surface is studied using ultraviolet photo- electron spectroscopy （UPS） and density functional theory （DFT） calculations. Researches on the bottom-up fabrication of graphene nanoflakes （GNFs） with TPB as a precursor on the Cu（100） surface are carried out based on UPS and DFT calculations. Three emission features d, e and f originating from the TPB molecules are located at 3.095, 7.326 and 9.349 eV below the Fermi level, respectively. With the increase of TPB coverage on the Cu（100） substrate, the work function decreases due to the formation of interfacial dipoles and charge （electron） rearrangement at the TPB/Cu（100） interface. Upon the formation of GNFs, five emission characteristic peaks of g, h, i, j and k originating from the GNFs are located at 1.100, 3.529, 6.984, 8.465 and 9.606eV below the Fermi level, respectively. Angle resolved ultraviolet photoelectron spectroscopy （ARUPS） and DFT calculations indicate that TPB molecules adopt a lying-down configuration with their molecular plane nearly parallel to the Cu（100） substrate at the monolayer stage. At the same time, the lying-down configuration for the GNFs on the Cu（100） surface is also unveiled by ARUPS and DFT calculations.展开更多
Two novel coordination compounds, [Cd2（HBTC）2（DPPZ）2（H2O）3].2H2O （1） and [Cu2（HBTC）2（DPPZ）2（HEO）]n （2） based on 1,3,5-benzenetricarboxylic acid （H3BTC） and dipyrido[3,2-a：2＇,3＇-c]phenazine （DPPZ...Two novel coordination compounds, [Cd2（HBTC）2（DPPZ）2（H2O）3].2H2O （1） and [Cu2（HBTC）2（DPPZ）2（HEO）]n （2） based on 1,3,5-benzenetricarboxylic acid （H3BTC） and dipyrido[3,2-a：2＇,3＇-c]phenazine （DPPZ） ligands, have been constructed under hydrothermal conditions. Two complexes are characterized by elemental analysis, IR and single-crystal X-ray diffraction. Structural analyses show that both complexes 1 and 2 present the three-dimensional supramolecular structures. In addition, two complexes exhibit luminescence property.展开更多
A new coordination polymer [Ba3（btc）2（H20）s]·2H20 （1, H3btc = 1,3,5-benzenetri- carboxylic acid） has been synthesized and characterized by single-crystal X-ray diffraction, elemental analysis and infrared s...A new coordination polymer [Ba3（btc）2（H20）s]·2H20 （1, H3btc = 1,3,5-benzenetri- carboxylic acid） has been synthesized and characterized by single-crystal X-ray diffraction, elemental analysis and infrared spectroscopy analysis. All carboxylate oxygen atoms of btc3- participate in coordination with the central Ba（II） ions. The Ba（1） center is eight-coordinated with a distorted square antiprismatic coordination geometry, while the Ba（2） ion is ten-coordinated with a distorted dicapped square prism. Three carboxyl groups of the anion btc3 take μ2-η1：η1and μ2-η2 ：η2 coordination modes, respectively. The whole btc3 anion acts as a μ6-bridge connecting six different Ba（Ⅱ） ions to form a 3D framework structure. Luminescent and thermal stable properties of complex 1 were investigated.展开更多
The title compound, Ni(H2btc)2(hmta)2(H2O) (C30H35N8NiO13), has been syn- thesized by the reaction of Ni(CH3COO)2?H2O, 1,3,5-benzenetricarboxylate and hexame-thylene- tetramine in DMF and characterized by X-ray single...The title compound, Ni(H2btc)2(hmta)2(H2O) (C30H35N8NiO13), has been syn- thesized by the reaction of Ni(CH3COO)2?H2O, 1,3,5-benzenetricarboxylate and hexame-thylene- tetramine in DMF and characterized by X-ray single-crystal diffraction. It crystallizes in the orthor- hombic system, space group Pccn with a = 20.610(4), b = 12.246(2), c = 12.907(3) ?, V = 3257(1) ?3, Z = 4, Mr = 774.37, F(000) = 1612, Dc = 1.579 g/cm3 and μ(MoKα) = 0.677 mm?1. The structure was refined to the final R = 0.0476 and wR = 0.1115 for 3221 observed reflections (I > 2σ(I)). Ni(II) ion is penta-coordinated with two oxygen atoms of monodentate carboxylate groups from two 1,3,5- benzenetricarboxylates, two nitrogen atoms from two hexamethylenetetramines in the equatorial plane, and one water molecule in the axial position. The coordination geometry of Ni(II) can be described as a nearly ideal square-pyramid. Hydrogen bonds exist between the complex molecules, leading to a two-dimensional structure.展开更多
A novel title complex, C23H19N2O19Na4Y （Mr= 808.27）, has been synthesized by hydrothermal reaction and structurally characterized by X-ray diffraction. It crystallizes in monoclinic, space group P21/n with a = 13.56...A novel title complex, C23H19N2O19Na4Y （Mr= 808.27）, has been synthesized by hydrothermal reaction and structurally characterized by X-ray diffraction. It crystallizes in monoclinic, space group P21/n with a = 13.560（3）, b = 14.016（3）, c = 14.948（4） A, β = 99.492（4）°, Z = 4, V = 2802.2（12） A^3, Dc = 1.916 g/cm^3,μ（MoKα） = 2.241 mm^-1, F（000） = 1624, the final R = 0.0337 and wR = 0.0828 for 4044 observed reflections（I〉 2σ（I））. In the crystal, each eight- coordinated Y（Ⅲ） atom is linked by carboxyl groups of BTC to form a one-dimensional helical network structure.展开更多
A disubstituted triazine compound, namely, 2-amino-4,6-bis（diphenoxyl phosphorramide）-1,3,5-triazine, which is an inherent flame retardant monomer, was synthesized specifically, and its structure was characterized b...A disubstituted triazine compound, namely, 2-amino-4,6-bis（diphenoxyl phosphorramide）-1,3,5-triazine, which is an inherent flame retardant monomer, was synthesized specifically, and its structure was characterized by using NMR spectrum and X-ray single-crystal diffraction. Unit cell parameters： space group P21/c, Z=4, a=8.7494（15）, b=27.518（5）, c=12.511（2）,β=109.323（16） , Z=4, V=2842.7（9）β3 , Dc=1.380 g/cm3 , F（000）=1224 and Mr=590.46. All the atoms are in the general positions.展开更多
The compound 1,3,5-tris(benzimidazol-1-ylmethyl)-2,4,6-trimethylbenzene, crystallizes in the monoclinic system, space group P21/c, with a = 17.571(4), b = 10.860(2), c = 14.126(3) ?; ( = 92.89(3)(, V = 2692(1) ?3, Dc ...The compound 1,3,5-tris(benzimidazol-1-ylmethyl)-2,4,6-trimethylbenzene, crystallizes in the monoclinic system, space group P21/c, with a = 17.571(4), b = 10.860(2), c = 14.126(3) ?; ( = 92.89(3)(, V = 2692(1) ?3, Dc = 1.260 g/cm3, Z = 4, C33H30N6, Mr = 510.63, ((MoK() = 0.077mm-1, F (000) = 1080. The structure was refined to R = 0.0592, wR = 0.1379 for 1492 (I(2((I)) reflections. The title molecule has cis, trans, trans-conformation about the central phenyl ring. The screw-related molecules are connected by hydrogen bonds C-H(((N (x, -0.5-y, 0.5+z) and form the infinite helical chains. The polar molecular chains are antiparallelly stacked through edge-to-face C-H…πinteractions.展开更多
The title Zn（Ⅱ） coordination polymer {[Zn2（BTC）（HBTC）（dpa）（Hdpa）]·3H2O}n（1,H3BTC = 1,3,5-benzenetricarboxylic acid,dpa = 4,4＇-dipyridylamine）,has been synthesized under hydrothermal conditions and c...The title Zn（Ⅱ） coordination polymer {[Zn2（BTC）（HBTC）（dpa）（Hdpa）]·3H2O}n（1,H3BTC = 1,3,5-benzenetricarboxylic acid,dpa = 4,4＇-dipyridylamine）,has been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction,powder X-ray diffraction,IR spectroscopy and Fluorescence spectroscopy.Complex 1 belongs to the triclinic system,space group P1,a = 9.9415（4）,b = 13.5859（8）,c = 15.2987（5） A,α = 96.301（4）,β = 107.944（3）,γ = 103.575（4）°,V = 1873.48（14）A3,Z = 2,μ = 1.365 mm^-1,Dc = 1.672 g/cm^3,Mr = 943.44,F（000） = 964,the final R = 0.0314 and wR = 0.0710 with I 〉 2σ（I）.Complex 1 displays a two-dimensional bilayer coordination polymer.Complex 1 shows fluorescence in the solid state at room temperature.展开更多
利用Materials studio 5.0软件包中的Morphology模块所含的BFDH、Growth Morphology和Equilibrium Morphology三种方法计算了2-硝亚胺基-5-硝基-六氢化-1,3,5-三嗪的晶体形貌,得到了特定的晶面的面积、表面能、附着能及晶面的相对生长...利用Materials studio 5.0软件包中的Morphology模块所含的BFDH、Growth Morphology和Equilibrium Morphology三种方法计算了2-硝亚胺基-5-硝基-六氢化-1,3,5-三嗪的晶体形貌,得到了特定的晶面的面积、表面能、附着能及晶面的相对生长速率参数,确定了形态学上重要的生长晶面。各晶面的结构分析表明,(011)和(021)为强极性晶面,(110)、(200)为极性晶面,(001)和(20-1)为弱极性晶面。据此可以预测,在强极性的质子溶剂中,(011)和(021)为形态学上的重要晶面,(110)、(200)、(001)和(20-1)晶面的显露可能增加。在非极性溶剂中,情况可能相反。展开更多
A dinuclear Zn( complex C66H48Cl4N24Zn2·2CH3OH·2H2O (1) was synthesized and characterized by X-ray crystallography. In the complex, two 2,4,6-tris[bis(2-pyridyl)amino]-1,3,5-triazine ligands are bridged toge...A dinuclear Zn( complex C66H48Cl4N24Zn2·2CH3OH·2H2O (1) was synthesized and characterized by X-ray crystallography. In the complex, two 2,4,6-tris[bis(2-pyridyl)amino]-1,3,5-triazine ligands are bridged together by two zinc( ions and stacked in a parallel manner. CCDC: 267649.展开更多
基金Supported by the National Basic Research Program of China under Grant No 2011CB921903the Scientific Research Fund of Zhejiang Provincial Education Department under Grant Nos Y201121234 and LQ12F04001
文摘Adsorption of 1,3,5-triphenylbenzene （TPB） molecules on Cu（100） surface is studied using ultraviolet photo- electron spectroscopy （UPS） and density functional theory （DFT） calculations. Researches on the bottom-up fabrication of graphene nanoflakes （GNFs） with TPB as a precursor on the Cu（100） surface are carried out based on UPS and DFT calculations. Three emission features d, e and f originating from the TPB molecules are located at 3.095, 7.326 and 9.349 eV below the Fermi level, respectively. With the increase of TPB coverage on the Cu（100） substrate, the work function decreases due to the formation of interfacial dipoles and charge （electron） rearrangement at the TPB/Cu（100） interface. Upon the formation of GNFs, five emission characteristic peaks of g, h, i, j and k originating from the GNFs are located at 1.100, 3.529, 6.984, 8.465 and 9.606eV below the Fermi level, respectively. Angle resolved ultraviolet photoelectron spectroscopy （ARUPS） and DFT calculations indicate that TPB molecules adopt a lying-down configuration with their molecular plane nearly parallel to the Cu（100） substrate at the monolayer stage. At the same time, the lying-down configuration for the GNFs on the Cu（100） surface is also unveiled by ARUPS and DFT calculations.
基金Supported by the Program for New Century Excellent Talents in University(NCET-10-0176)NNSFC(21407064)+2 种基金NSF of Jilin Province(20130521019JH,201215219)the Education Bureau of Jilin Province([2014]152)the Science and Technology Development Plan of Siping City(2014052)
文摘Two novel coordination compounds, [Cd2（HBTC）2（DPPZ）2（H2O）3].2H2O （1） and [Cu2（HBTC）2（DPPZ）2（HEO）]n （2） based on 1,3,5-benzenetricarboxylic acid （H3BTC） and dipyrido[3,2-a：2＇,3＇-c]phenazine （DPPZ） ligands, have been constructed under hydrothermal conditions. Two complexes are characterized by elemental analysis, IR and single-crystal X-ray diffraction. Structural analyses show that both complexes 1 and 2 present the three-dimensional supramolecular structures. In addition, two complexes exhibit luminescence property.
基金supported by the National Natural Science Foundation of China(41472047)Science Research Starting Project of Chuzhou University(2014qd035)Student Creative Project of Chuzhou University
文摘A new coordination polymer [Ba3（btc）2（H20）s]·2H20 （1, H3btc = 1,3,5-benzenetri- carboxylic acid） has been synthesized and characterized by single-crystal X-ray diffraction, elemental analysis and infrared spectroscopy analysis. All carboxylate oxygen atoms of btc3- participate in coordination with the central Ba（II） ions. The Ba（1） center is eight-coordinated with a distorted square antiprismatic coordination geometry, while the Ba（2） ion is ten-coordinated with a distorted dicapped square prism. Three carboxyl groups of the anion btc3 take μ2-η1：η1and μ2-η2 ：η2 coordination modes, respectively. The whole btc3 anion acts as a μ6-bridge connecting six different Ba（Ⅱ） ions to form a 3D framework structure. Luminescent and thermal stable properties of complex 1 were investigated.
文摘The title compound, Ni(H2btc)2(hmta)2(H2O) (C30H35N8NiO13), has been syn- thesized by the reaction of Ni(CH3COO)2?H2O, 1,3,5-benzenetricarboxylate and hexame-thylene- tetramine in DMF and characterized by X-ray single-crystal diffraction. It crystallizes in the orthor- hombic system, space group Pccn with a = 20.610(4), b = 12.246(2), c = 12.907(3) ?, V = 3257(1) ?3, Z = 4, Mr = 774.37, F(000) = 1612, Dc = 1.579 g/cm3 and μ(MoKα) = 0.677 mm?1. The structure was refined to the final R = 0.0476 and wR = 0.1115 for 3221 observed reflections (I > 2σ(I)). Ni(II) ion is penta-coordinated with two oxygen atoms of monodentate carboxylate groups from two 1,3,5- benzenetricarboxylates, two nitrogen atoms from two hexamethylenetetramines in the equatorial plane, and one water molecule in the axial position. The coordination geometry of Ni(II) can be described as a nearly ideal square-pyramid. Hydrogen bonds exist between the complex molecules, leading to a two-dimensional structure.
基金The work was supported by the Natainal Natural Science Foundation of China (No. 50242001)
文摘A novel title complex, C23H19N2O19Na4Y （Mr= 808.27）, has been synthesized by hydrothermal reaction and structurally characterized by X-ray diffraction. It crystallizes in monoclinic, space group P21/n with a = 13.560（3）, b = 14.016（3）, c = 14.948（4） A, β = 99.492（4）°, Z = 4, V = 2802.2（12） A^3, Dc = 1.916 g/cm^3,μ（MoKα） = 2.241 mm^-1, F（000） = 1624, the final R = 0.0337 and wR = 0.0828 for 4044 observed reflections（I〉 2σ（I））. In the crystal, each eight- coordinated Y（Ⅲ） atom is linked by carboxyl groups of BTC to form a one-dimensional helical network structure.
文摘A disubstituted triazine compound, namely, 2-amino-4,6-bis（diphenoxyl phosphorramide）-1,3,5-triazine, which is an inherent flame retardant monomer, was synthesized specifically, and its structure was characterized by using NMR spectrum and X-ray single-crystal diffraction. Unit cell parameters： space group P21/c, Z=4, a=8.7494（15）, b=27.518（5）, c=12.511（2）,β=109.323（16） , Z=4, V=2842.7（9）β3 , Dc=1.380 g/cm3 , F（000）=1224 and Mr=590.46. All the atoms are in the general positions.
基金the National Natural Science Foundation of China and Natural Science Foundation of Guangdong Province.
文摘The compound 1,3,5-tris(benzimidazol-1-ylmethyl)-2,4,6-trimethylbenzene, crystallizes in the monoclinic system, space group P21/c, with a = 17.571(4), b = 10.860(2), c = 14.126(3) ?; ( = 92.89(3)(, V = 2692(1) ?3, Dc = 1.260 g/cm3, Z = 4, C33H30N6, Mr = 510.63, ((MoK() = 0.077mm-1, F (000) = 1080. The structure was refined to R = 0.0592, wR = 0.1379 for 1492 (I(2((I)) reflections. The title molecule has cis, trans, trans-conformation about the central phenyl ring. The screw-related molecules are connected by hydrogen bonds C-H(((N (x, -0.5-y, 0.5+z) and form the infinite helical chains. The polar molecular chains are antiparallelly stacked through edge-to-face C-H…πinteractions.
基金National Natural Science Foundation of China(51372211)Open Project of State Key Laboratory Cultivation Base for Nonmetal Composites and Functional(14tdfk05)Southwest University of Science and Technology Outstanding Youth Fundation(13zx9107)
基金supported by the Foundation of Guangxi Key Laboratory of electrochemical and Magneto-chemical Functional Materials(EMFM20161102)
文摘The title Zn（Ⅱ） coordination polymer {[Zn2（BTC）（HBTC）（dpa）（Hdpa）]·3H2O}n（1,H3BTC = 1,3,5-benzenetricarboxylic acid,dpa = 4,4＇-dipyridylamine）,has been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction,powder X-ray diffraction,IR spectroscopy and Fluorescence spectroscopy.Complex 1 belongs to the triclinic system,space group P1,a = 9.9415（4）,b = 13.5859（8）,c = 15.2987（5） A,α = 96.301（4）,β = 107.944（3）,γ = 103.575（4）°,V = 1873.48（14）A3,Z = 2,μ = 1.365 mm^-1,Dc = 1.672 g/cm^3,Mr = 943.44,F（000） = 964,the final R = 0.0314 and wR = 0.0710 with I 〉 2σ（I）.Complex 1 displays a two-dimensional bilayer coordination polymer.Complex 1 shows fluorescence in the solid state at room temperature.
文摘利用Materials studio 5.0软件包中的Morphology模块所含的BFDH、Growth Morphology和Equilibrium Morphology三种方法计算了2-硝亚胺基-5-硝基-六氢化-1,3,5-三嗪的晶体形貌,得到了特定的晶面的面积、表面能、附着能及晶面的相对生长速率参数,确定了形态学上重要的生长晶面。各晶面的结构分析表明,(011)和(021)为强极性晶面,(110)、(200)为极性晶面,(001)和(20-1)为弱极性晶面。据此可以预测,在强极性的质子溶剂中,(011)和(021)为形态学上的重要晶面,(110)、(200)、(001)和(20-1)晶面的显露可能增加。在非极性溶剂中,情况可能相反。
文摘A dinuclear Zn( complex C66H48Cl4N24Zn2·2CH3OH·2H2O (1) was synthesized and characterized by X-ray crystallography. In the complex, two 2,4,6-tris[bis(2-pyridyl)amino]-1,3,5-triazine ligands are bridged together by two zinc( ions and stacked in a parallel manner. CCDC: 267649.
