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A novel box-counting method for quantitative fractal analysis of threedimensional pore characteristics in sandstone
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作者 Huiqing Liu Heping Xie +2 位作者 Fei Wu Cunbao Li Renbo Gao 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2024年第4期479-489,共11页
Fractal theory offers a powerful tool for the precise description and quantification of the complex pore structures in reservoir rocks,crucial for understanding the storage and migration characteristics of media withi... Fractal theory offers a powerful tool for the precise description and quantification of the complex pore structures in reservoir rocks,crucial for understanding the storage and migration characteristics of media within these rocks.Faced with the challenge of calculating the three-dimensional fractal dimensions of rock porosity,this study proposes an innovative computational process that directly calculates the three-dimensional fractal dimensions from a geometric perspective.By employing a composite denoising approach that integrates Fourier transform(FT)and wavelet transform(WT),coupled with multimodal pore extraction techniques such as threshold segmentation,top-hat transformation,and membrane enhancement,we successfully crafted accurate digital rock models.The improved box-counting method was then applied to analyze the voxel data of these digital rocks,accurately calculating the fractal dimensions of the rock pore distribution.Further numerical simulations of permeability experiments were conducted to explore the physical correlations between the rock pore fractal dimensions,porosity,and absolute permeability.The results reveal that rocks with higher fractal dimensions exhibit more complex pore connectivity pathways and a wider,more uneven pore distribution,suggesting that the ideal rock samples should possess lower fractal dimensions and higher effective porosity rates to achieve optimal fluid transmission properties.The methodology and conclusions of this study provide new tools and insights for the quantitative analysis of complex pores in rocks and contribute to the exploration of the fractal transport properties of media within rocks. 展开更多
关键词 3D fractal analysis Fractal dimension Rock pore structure Box-counting method Permeability simulation Computational geosciences
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A 3-DIMENSIONAL DATA MODEL FOR VISUALIZING CLOVERLEAF JUNCTION IN A CITY MODEL 被引量:6
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作者 Chen Jun Sun Min Zhou Qiming 《Geo-Spatial Information Science》 1999年第1期9-15,共7页
The research work has been seldom done about cloverleaf junction expression in a 3-dimensional city model (3DCM). The main reason is that the cloverleaf junction is often in a complex and enormous construction. Its ma... The research work has been seldom done about cloverleaf junction expression in a 3-dimensional city model (3DCM). The main reason is that the cloverleaf junction is often in a complex and enormous construction. Its main body is bestraddle in air,and has aerial intersections between its parts. This complex feature made cloverleaf junction quite different from buildings and terrain, therefore, it is difficult to express this kind of spatial objects in the same way as for buildings and terrain. In this paper,authors analyze spatial characteristics of cloverleaf junction, propose an all-constraint points TIN algorithm to partition cloverleaf junction road surface, and develop a method to visualize cloverleaf junction road surface using TIN. In order to manage cloverleaf junction data efficiently, the authors also analyzed the mechanism of 3DCM data management, extended BLOB type in relational database, and combined R-tree index to manage 3D spatial data. Based on this extension, an appropriate data 展开更多
关键词 3-dimensional CITY model (3DCM) GIS cloverleaf JUNCTION DATA structure DATABASE
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Synthesis, Crystal Structure, Fluorescent Property and DFT Calculations of a New Zn(Ⅱ) Complex Based on 3-(2-Pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole 被引量:7
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作者 靳晓东 李冰 +2 位作者 高慧 张霞 刘万毅 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第7期1129-1136,共8页
A new coordination compound Zn(2,4'-bpt)2(H2O)(1) based on the versatile ligand 2,4'-Hbpt(2,4?-Hbpt = 3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole) was prepared by hydrothermal reactions. The structure... A new coordination compound Zn(2,4'-bpt)2(H2O)(1) based on the versatile ligand 2,4'-Hbpt(2,4?-Hbpt = 3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole) was prepared by hydrothermal reactions. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, X-ray powder diffraction, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to monoclinic system, space group C2/c with a = 23.877(3), b = 0.7483(9), c = 1.2492(2) A, b = 92.681(2)°, V = 2230.6(4) A^3, Z = 4, Dc = 1.572 g/cm^3, m = 1.143 mm^-1, Mr = 527.85 and F(000) = 1080. The final R = 0.0581 and wR = 0.0898 with I 〉 2s(I). 1 is a 0D motif which is connected by hydrogen bonds to form a corrugated 1D pattern. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature which can be used as potential optical materials. Theoretical calculations based on density functional theory(DFT) were employed in order to explicate the stability and chemical reactivity of 2,4'-Hbpt with different conformations. The results indicated that conformation I is more stable and prior to coordination in the reactions. 展开更多
关键词 3-(2-pyridyl)-5-(4-pyridyl)-1H-1 2 4-triazole conformation crystal structure fluorescence theoretical analysis
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Synthesis and Crystal Structure of Trans-4-[(5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyleneamino]-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 被引量:4
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作者 孙凤梅 田孟魁 +1 位作者 杨靖华 连照勋 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第7期789-792,共4页
The title compound trans-4-[(5-(2,4-dichlorophenoxy)-3-methyl- 1-phenyl-1H-pyrazol-4-yl)methyleneamino]- 1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 3 (C28H23Cl2N5O2, Mr = 532.41) has been synthesized and its... The title compound trans-4-[(5-(2,4-dichlorophenoxy)-3-methyl- 1-phenyl-1H-pyrazol-4-yl)methyleneamino]- 1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 3 (C28H23Cl2N5O2, Mr = 532.41) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1- with a = 8.9438(4), b = 11.6065(5), c = 14.2215(6)A, α = 112.566(1), β = 92.324(2), γ = 102.91(1)°, V= 1315.65(10) A^3, Z = 2, Dc = 1.344 g/cm^3,μ(MoKa) = 0.282 mm^-1, λ = 0.71073 A, F(000) = 552, the final R = 0.0587 and wR = 0.1578 for 5071 observed reflections (I 〉 2σ(I)). X-ray analysis reveals that the product is a thermodynamically stable trans isomer. Intra- and intermolecular C( 12)-H(12)…O(1) and C(28)-H(28)...O(1)# 1 hydrogen bonds were observed in the title compound. 展开更多
关键词 trans-4-[ 5-(2 4-dichlorophenoxy)-3-methyl- 1-phenyl- 1H-pyrazol-4-yl)methylene amino]-1 5-dimethyl-2-phenyl-1 2-dihydropyrazol-3-one synthesis crystal structure
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Hydrothermal Syntheses and Crystal Structures of Six Complexes Constructed from 1,3,5-Benzenetricarboxylic Acid and 4'-(4-Pyridyl)-2,2':6',2''-terpyridine Mixed Ligands 被引量:4
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作者 乔宇 王炫博 +4 位作者 周艳凤 刘力辉 车广波 刘春波 刘晓腾 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第8期1381-1394,共14页
Six new transition metal complexes, [Zn(HBTC)(PYTPY)]n·n PYTPY(1), [Cu(HBTC)(PYTPY)]n·n PYTPY(2), [Co(HBTC)(PYTPY)]n·n DMF(3), [Mn(HBTC)(PYTPY)]n·n DMF(4), [Cd(HBTC)(PYTP... Six new transition metal complexes, [Zn(HBTC)(PYTPY)]n·n PYTPY(1), [Cu(HBTC)(PYTPY)]n·n PYTPY(2), [Co(HBTC)(PYTPY)]n·n DMF(3), [Mn(HBTC)(PYTPY)]n·n DMF(4), [Cd(HBTC)(PYTPY)(H2O)]n·2nH2O(5), and [Co(HBTC)(PYTPY)(H2O)2](6),(H3BTC = 1,3,5-benzenetricarboxylic acid, PYTPY = 4'-(4-pyridyl)-2,2':6',2''-terpyridine, DMF = N,N?-dimethylformamide), have been synthesized and characterized by elemental analysis, IR and X-ray single-crystal diffraction. Complexes 1~5 all feature one-dimensional chain structures, and complex 6 exhibits a zero-dimensional structure. Complexes 1~5 present three-dimensional(3D) supramolecular frameworks via π-π stacking interactions, whenas 6 has also a 3D supramolecular structure assembled by hydrogen bonding. Meanwhile, complexes 1 ~ 6 exhibit the thermal stabilities and photoluminescent properties. 展开更多
关键词 transition metal complex 1 3 5-benzenetricarboxylic acid 4'-(4-pyridyl)-2 2' 6' 2''-terpyridine crystal structure
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Synthesis and Crystal Structure of 1-(4-Fluorophenyl)-2-hexylthiobenzo[4,5]-furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5(1H)-one 被引量:4
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作者 胡扬根 杜士明 +1 位作者 李清 丁明武 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第1期75-78,共4页
The crystal structure of the title compound 1-(4-fluorophenyl) -2-hexylthio-benzo [4,5]furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5(1H) -one(C23H21FN4O2S,Mr = 436.5) has been prepared and determined by single-cr... The crystal structure of the title compound 1-(4-fluorophenyl) -2-hexylthio-benzo [4,5]furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5(1H) -one(C23H21FN4O2S,Mr = 436.5) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic,space group P21/n with a = 13.9854(3) ,b = 17.2678(4) ,c = 18.1828(5)A,β = 99.364(2) °,V = 4332.58(18) A^3,Z = 4,Dc = 1.338,F(000) =1824,μ = 0.185 mm^-1,MoKa radiation(λ = 0.71073) ,R = 0.0538 and wR = 0.1162 for 4728 observed reflections with I 〉 2σ(I) . X-ray diffraction analysis reveals the fused rings of benzo[4,5]furo[3,2-d]-1,2,4-triazolo[1,5-a] pyrimidin-5(1H) -one system are nearly coplanar. The crystal packing is mainly stabilized by weak intermolecular C-H···O hydrogen bond and π-π interactions. 展开更多
关键词 SYNTHESIS crystal structure 1-(4-fluorophenyl)-2-hexylthio-benzo[4 5]furo[3 2-d]-1 2 4-triazolo[1 5-a]pyrimidin-5(1H)-one
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Synthesis and Crystal Structure of 3,3'-Bis(5-(N-(4-hydroxylphenyl)imidomethyl)- pyrrol-2-yl)pentane·2CH_3OH 被引量:3
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作者 徐兰 刘尚远 尹振明 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第4期613-617,共5页
3,3'-Bis(5-(N-(4-hydroxylphenyl)imidomethyl)pyrrol-2-yl)pentane 1 has been synthesized and characterized. The crystal of its methanol complex, 1·(CH3OH)2, belongs to the orthorhombic system, space group ... 3,3'-Bis(5-(N-(4-hydroxylphenyl)imidomethyl)pyrrol-2-yl)pentane 1 has been synthesized and characterized. The crystal of its methanol complex, 1·(CH3OH)2, belongs to the orthorhombic system, space group Pccn with a = 18.094(2), b = 11.6890(16), c = 13.3629(19) , V = 2826.3(7) 3, Z = 8, C14.5H18N2O2, Mr = 252.31, Dc = 1.186 g/cm3, F(000) = 1080 and μ(MoKα) = 0.080 mm-1. The final R = 0.0662 and wR = 0.1801 for 1908 observed reflections with I 2σ(I), and R = 0.0800 and wR = 0.1948 for all reflections. In the solid state, bridged by included methanol molecules, the molecules of compound 1 form interpenetrated grid structure through N–H···O and O–H···O hydrogen bonds. 展开更多
关键词 3 3-bis(5-(N-(4-hydroxylphenyl)imidomethyl)pyrrol-2-yl)pentane crystal structure hydrogen bonding
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Helical Coordination Polymer with a 3-Fold Interpenetration Structure Based on 5-(Hydroxymethyl)isophthalic Acid 被引量:9
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作者 徐中轩 马钰璐 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第7期1193-1198,共6页
5-(Hydroxymethyl) isophthalic acid (H2HIA) as a novel organic ligand was prepared from 3,5-bis(methoxycarbonyl)benzoic acid by a two-step method. And then, a 3D helical coor- dination polymer with a 3-fold inter... 5-(Hydroxymethyl) isophthalic acid (H2HIA) as a novel organic ligand was prepared from 3,5-bis(methoxycarbonyl)benzoic acid by a two-step method. And then, a 3D helical coor- dination polymer with a 3-fold interpenetration structure, namely [Zn1/2(HIA)1/2(DPEE)1/2]n (1), was hydrothermally synthesized at 160 ℃, using H2HIA ligands to assemble with DPEE ligands and Zn2+ ions. Complex 1 crystalizes in orthorhombic system, space group Pnna, with a = 8.2118(5), b = 17.1698(7), c =14.9922(7) ?, V = 2113.82(18) ?3, μ = 1.194 mm-1, Z = 4 and S = 0.967. Moreover, some physical characteristics of complex 1, such as powder X-ray diffraction (PXRD), thermogravimetry analyses (TGA) and photoluminescent properties, were also investigated. 展开更多
关键词 5-(hydroxymethyl) isophthalic acid helical coordination polymer 3-fold interpenetration structure
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Synthesis, Bioactivity, and Crystal Structure Analysis of 2-(3-Oxobenzo[d]isothiazol-2(3H)-yl)ethyl Benzoates 被引量:3
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作者 王向辉 游诚航 林强 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第8期1123-1130,共8页
Fifteen novel 2-(3-oxobenzo[d]isothiazol-2(3H)-yl)ethyl benzoates were synthesi- zed by the condensation of 2-(2-hydroxyethyl)benzo[d]isothiazol-3(2H)-one with substituted benzoic acids in dichloromethane. All... Fifteen novel 2-(3-oxobenzo[d]isothiazol-2(3H)-yl)ethyl benzoates were synthesi- zed by the condensation of 2-(2-hydroxyethyl)benzo[d]isothiazol-3(2H)-one with substituted benzoic acids in dichloromethane. All the compounds were characterized by elemental analysis, IR, ESI-MS and 1H NMR. The crystal structures for 2-(2-hydroxyethyl)benzo[d]isothiazol-3(2H)-one (2) and 2-(3-oxobenzo[d]isothiazol-2(3H)-yl)ethyl 2-methoxybenzoate (30) have been determined by X-ray crystal structure analysis. Compound 2 (C9H9NO2S) crystallizes in the monoclinic system, space group Pn with a = 10.552(3), b = 7.849(2), c = 10.765(4) A, β = 103.128(4)°, V= 868.3(5) A3, Mr = 195.24, Dc = 1.493 Mg.m-3, μ = 0.33 mm-1, F(000) = 408, Z = 4, R= 0.0314 and wR= 0.0628. Compound 30 (C17H15NO4S) crystallizes in the triclinic system, space group P1 with a = 8.028(2), b = 9.300(2), c = 10.430(3)A, V= 752.1(3)A3, Mr = 329.36, D,= 1.454 Mg.m-3, p = 0.24 mm-1, F(000) = 344, Z = 2, R = 0.0377 and wR = 0.0904. The preliminary biological test indicated that the title compounds show better growth inhibitory activity against the gram-positive bacteria than the gram-negative bacteria. 展开更多
关键词 2-3-oxobenzo[d]isothiazoi-2(3H)-yl)ethyl benzoates synthesis crystal structure hydrogen bonds
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Syntheses and Crystal Structures of Two Complexes with 3-(3-Pyridyl)acrylic Acid 被引量:1
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作者 HUANG You-Gui ZHOU You-Fu WU Ben-Lai HAN Lei YUAN Da-Qiang LOU Ben-Yong HONG Mao-Chun 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第10期1123-1128,共6页
The reaction of 3-(3-pyridyl)acrylic acid (H(3-PYA)) with Co(NO3)2.6H2O or MnCl2.4H2O yielded two new complexes: [Co(3-PYA)2(H2O)4.H2O] 1 and [Mn(3-PYA)2(H2O)4] 2. Complex 1 crystallizes in monoclinic... The reaction of 3-(3-pyridyl)acrylic acid (H(3-PYA)) with Co(NO3)2.6H2O or MnCl2.4H2O yielded two new complexes: [Co(3-PYA)2(H2O)4.H2O] 1 and [Mn(3-PYA)2(H2O)4] 2. Complex 1 crystallizes in monoclinic, space group C2/c with a = 9.9473(12), b = 13.7227(16), c = 14.7376(18) A, β = 99.043(2)°, V = 1986.7(4) A^3, Z = 4, Dc= 1.549 g/cm^3,μ = 0.921 mm^-1, F(000) = 964, R = 0.0786 and wR = 0.1443. Six types of hydrogen bonds and π-π packing interactions connect the mononuclear units [Co(Ⅱ)(3-PYA)2(H2O)4·H2O] into a three-dimensional supramolecular architecture. Complex 2 crystallizes in monoclinic, space group P21/n with a = 11.3630(16), b = 7.0346(10), c = 12.1365(18) A, β = 112.545(3)°, V = 896.0(2) A^3, Z = 2, D, = 1.997 g/cm^3,μ = 0.785 mm^-1, F(000) = 438, R = 0.0787 and wR = 0.1550. The discrete entity Mn(Ⅱ)(3-PYD)2(H2O)4 is extended into a 3-D supramolecular architecture by four kinds of hydrogen bonds. 展开更多
关键词 crystal structure hydrogen bonding 3-3-pyridyl)acrylic acid cobalt MANGANESE
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Synthesis, Crystal Structure and Fungicidal Activity of (Z)-3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one O-2-Chlorobenzyl Oxime Nitrate 被引量:2
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作者 叶姣 玄文静 胡艾希 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第9期1265-1268,共4页
The title compound has been synthesized by the reaction of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65~68% HNO3. Its crystal structure was determin... The title compound has been synthesized by the reaction of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65~68% HNO3. Its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 14.5481(8), b = 9.3351(5), c = 13.1911(7) , β = 98.9450(10)°, Z = 4, V = 1769.67(17) 3, Mr = 369.81, Dc = 1.388 g/cm3, S = 1.06, μ = 0.247 mm-1, F(000) = 776, the final R = 0.0352 and wR = 0.0960 for 3069 observed reflections (I 2σ(I)). X-ray crystal structure presents the intramolecular N–H…O hydrogen bond. The packing is nearly parallel without π-π stacking interactions between two adjacent phenyl rings and stabilized by Van der Waals force. The preliminary bioassay shows that the title compound possesses fungicidal activity against Gibberella zeae at the dosage of 25 mg/L. 展开更多
关键词 (Z)-3 3-dimethyl-1-(1H-1 2 4-triazol-1-yl)butan-2-one O-2-chlorobenzyl oxime nitrate crystal structure synthesis fungicidal activity
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Synthesis and Crystal Structure of a Novel Ethyl 5-(4-(2-Phenylacetamido)phenyl)-1H-pyrazole-3-carboxylate as an Acrosin Inhibitor 被引量:2
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作者 祁晶晶 周有骏 +5 位作者 刘雪飞 丁莉莉 郑灿辉 盛春泉 吕加国 朱驹 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第11期1604-1608,共5页
The title compound (ethyl5-(4-(2-phenylacetamido)phenyl)-lH-pyrazole-3-carboxylate, C20H19N3O3) was synthesized by the reaction of Claisen condensation, cyclization, reduction and acylation. The structure was ch... The title compound (ethyl5-(4-(2-phenylacetamido)phenyl)-lH-pyrazole-3-carboxylate, C20H19N3O3) was synthesized by the reaction of Claisen condensation, cyclization, reduction and acylation. The structure was characterized by X-ray diffraction, MS, NMR and IR. It belongs to the monoclinic system, space group C2/c with a = 22.723(9), b = 9.324(4), c = 18.890(8) A, β = 114.259(6)°, V = 3649(3) A^3, Dc = 1.272 Mg·m^3, Z = 8, Mr = 349.38, p = 0.087 mm^-1, F(000) = 1472, the final R = 0.0615 and wR = 0.1643. The biological test shows that the title compound has a moderate acrosin inhibition activity. 展开更多
关键词 ethyl 5-(4-(2-phenylacetamido)phenyl)-1H-pyrazole-3-carboxylate crystal structure acrosin inhibitor
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Topology optimization of 3D structures with design-dependent loads 被引量:1
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作者 Hui Zhang 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2010年第5期767-775,共9页
Topology optimization of continuum structures with design-dependent loads has long been a challenge. In this paper, the topology optimization of 3D structures subjected to design-dependent loads is investigated. A bou... Topology optimization of continuum structures with design-dependent loads has long been a challenge. In this paper, the topology optimization of 3D structures subjected to design-dependent loads is investigated. A boundary search scheme is proposed for 3D problems, by means of which the load surface can be identified effectively and efficiently, and the difficulties arising in other approaches can be overcome. The load surfaces are made up of the boundaries of finite elements and the loads can be directly applied to corresponding element nodes, which leads to great convenience in the application of this method. Finally, the effectiveness and efficiency of the proposed method is validated by several numerical examples. 展开更多
关键词 Design-dependent loads Topology optimization 3D structures - Load surface Pressure loading
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Crystal Structure,Photoluminescence and Theoretical Studies of Diethyl 4,5-di(thienyl)-3,6-bis(trimethylsilyl)phthalate 被引量:2
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作者 唐建可 牛心蕙 +1 位作者 蒋丽丽 曲红梅 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第10期1560-1566,共7页
The crystal structure of the title compound, diethyl 4,5-di(thienyl)-3,6-bis(trime- thylsilyl)phthalate (C26H3404S2Si2, Mr = 530.83), has been determined by single-crystal X-ray diffraction. The crystal belongs ... The crystal structure of the title compound, diethyl 4,5-di(thienyl)-3,6-bis(trime- thylsilyl)phthalate (C26H3404S2Si2, Mr = 530.83), has been determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pccn with a = 43.008(5), b = 10.9000(12), c = 11.9357(14) A, V= 5595.3(11) A3, Z = 8, F(000) = 2256, Dc= 1.260 mg/m3, p = 0.305 mm-1, T = 113(2) K, S = 1.090, R = 0.0413 and wR = 0.0969 for 5952 observed reflections with 1 〉 2o(/). The benzene ring system is planar and makes dihedral angles of 63.7(2) and 72.5(4) with the two thienyl rings A (C(23)-C(26), S(2)) and B (C(19)-C(22), S(1)), respectively. The UV-vis absorption and fluorescence of the title compound were discussed. The molecular structure of the title compound has been optimized using DFT method at the B3LYP/6-31G(d) level. The computational results showed that the optimized geometer parameters are consistent well with the experiment data. The vertical ionization potential, vertical electron affinity and frontier orbitals were also discussed. 展开更多
关键词 crystal structure benzene derivatives orthorhombic system photoluminescence B3LYP/6-31G(d)
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Asymmetric Synthesis and Crystal Structure of (-)-N-[(3R)-3-Cyclohexyl]-3-phenylpropananoyl]bornane-10,2-sultam 被引量:1
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作者 曹秀芳 刘盛华 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第2期202-205,共4页
The title compound (-)-N-[(3R)-3-cyclohexyl]-3-phenylpropananoyl]bornane-10,2sultam (C 25 H 35 NO 3 S,M r=429.60),a derivative of camphorsultam,crystallizes in the monoclinic space group P2 1 /c with a=10.3301(... The title compound (-)-N-[(3R)-3-cyclohexyl]-3-phenylpropananoyl]bornane-10,2sultam (C 25 H 35 NO 3 S,M r=429.60),a derivative of camphorsultam,crystallizes in the monoclinic space group P2 1 /c with a=10.3301(7),b=19.4040(13),c=11.8106(8),β=100.5580(10)°,V=2327.3(3) 3,Z=4,D c=1.226 g/cm 3,λ=0.71073,μ(MoKα)=0.165 mm-1 and F(000)=928.X-ray diffraction analysis reveals that the six-membered ring of sultam shows a boat form (Fig.1).The planes constructed by (C(4),C(5),C(6),C(7)) and (C(7),C(8),C(9),C(4)) form a dihedral angle of 69.5°.The C(1)-C(2)-C(3) plane forms dihedral angles to the aforementioned planes of 89.8(1) and 85.9(3)°,respectively.And molecules are linked via hydrogen bonding (C-H···N/O) interactions. 展开更多
关键词 --N-[(3R)-3-cyclohexyl]-3-phenylpropananoyl]bornane-10 2-sultam SYNTHESIS crystal structure
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Structure and Transesterification Reaction of Methyl 3-(Phenyldihalostannyl)propionates 被引量:1
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作者 Lai Jin TIAN Qing Sen YU +1 位作者 Li Ping ZHANG Yu Xi SUN 《Chinese Chemical Letters》 SCIE CAS CSCD 2005年第8期1010-1012,共3页
The title compounds, PhX2SnCHECHECO2Me (X = C1, 1a; Br, 1b; I, 1c), readily underwent transesterification into the corresponding analogues, PhX2SnCH2CH2CO2R when reacted with an alcohol ROH. The structural features ... The title compounds, PhX2SnCHECHECO2Me (X = C1, 1a; Br, 1b; I, 1c), readily underwent transesterification into the corresponding analogues, PhX2SnCH2CH2CO2R when reacted with an alcohol ROH. The structural features of these compounds were described, and the possible mechanism of the novel transesterification was suggested. 展开更多
关键词 Organotin dihalide 3-(phenyldihalostannyl)propionate transesterification reaction crystal structure.
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Synthesis and Crystal Structure of N-((3-(2-nitrophenyl) propanoyl)oxy)-N-phenylbenzamide 被引量:2
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作者 LIU Xiao-Feng ZHANG Yang +3 位作者 LI Jing ZHAO Jing-Si XI Na HE Dian 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第5期688-694,共7页
The title compound N-((3-(2-nitrophenyl) propanoyl)oxy)-N-phenylbenzamide(C22H18N2O5,Mr = 390.38) was synthesized with nitrobenzene as the starting materials and structurally characterized by 1H NMR,13 C NMR,I... The title compound N-((3-(2-nitrophenyl) propanoyl)oxy)-N-phenylbenzamide(C22H18N2O5,Mr = 390.38) was synthesized with nitrobenzene as the starting materials and structurally characterized by 1H NMR,13 C NMR,IR,H RMS(E-SI) and single-crystal X-ray diffraction.The crystalline structure of the title compound was studied in detail.The single-crystal X-ray diffraction revealed that the compound crystallizes in monoclinic,space group P21/n,with a = 14.4481(7),b = 8.0089(5),c = 16.6808(9) A,α = 90.00(5),β = 100.069(5),γ = 90.00(5)°,Mr = 390.38,V = 1900.46(18) A^3,Z = 4,Dc = 1.364 g/cm^-3,μ = 0.098,F(000) = 816.0,the final R = 0.0530 and w R = 0.1141 for 2525 observed reflections(I 〉 2σ(I)),R(all data) = 0.0813,w R(all data) = 0.1335,completeness to theta of 26.020 is 99.8% and GOF = 1.085.The crystal structure contains three branched chains with its center placed at the midpoint of N.The phenyl ring(C(8)~C(13)) makes a dihedral angle of 83.5(1) ℃ with the phenyl ring(C(1)~C(6)),and 80.5(1) ℃with the nitro-substituted benzene ring(C(17)~C(22)),indicating that the three rings are not coplanar.Hydrogen bonds(C(10)–H(10)···O(3)),(C(15)–H(15B)···O(4) and C(16)–H(16B)···O(4)) together with π-π stacking interactions stabilize the structure of the molecule.The preliminary biological test shows that the title compound has good antitumor activity against A549 in vitro with the IC50 value of 3.17 μmol. 展开更多
关键词 crystal structure SYNTHESIS N-((3-(2-nitrophenyl) propanoyl)oxy)-N-phenylbenzamide
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Synthesis and Crystal Structure of N-tert-butyl-N′-(2,4-dichlorobenzoyl)-N- [1-(4-chlorophenyl)-1, 4-dihydro-6-methylpyridazine-4-oxo-3-carbonyl] hydrazine 被引量:2
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作者 邹霞娟 金桂玉 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2001年第5期344-348,共5页
The title compound N-tert-butyl-N(-(2,4-dichlorobenzoyl)-N-[1-(4-chlorophenyl)- 1,4-dihydro-6-methylpyridazine-4-oxo-3-carbonyl]hydrazine [(C23H_21N4O3Cl3)2·1.5H_2O, Mr = 1042.60] was prepared by the reaction of ... The title compound N-tert-butyl-N(-(2,4-dichlorobenzoyl)-N-[1-(4-chlorophenyl)- 1,4-dihydro-6-methylpyridazine-4-oxo-3-carbonyl]hydrazine [(C23H_21N4O3Cl3)2·1.5H_2O, Mr = 1042.60] was prepared by the reaction of 1-(4-chlorophenyl)-1,4-dihydro-4-oxo-6- methylpyridazine-3-carboxylic acid with chloroformate ethyl ester, then with N′-tert-butyl-N- (2,4-dichlorobenzoyl) hydrazine in the present of triethylamine. The crystal structure has been determined by X-ray diffraction. The crystal belongs to Monoclinic, space group P21/c, with unit cell constants a =11.4948(9), b=12.7495(10), c=35.854(3) ?, β =92.964(2)°, Z=4, V=5247.6(7) ?3, Dc = 1.320 Mg/m3, F(000) = 2156 , μ (MoKa)= 0.385, R = 0.0661, wR = 0.1875, for 9151 observed reflections( I >2σ(I)). The structure is a dimer linked by intermolecular hydrogen bond which can be observed between N(1)- H...O(6), N(5)- H...O(3). The distances are 2.068 and 2.027? respectively. 展开更多
关键词 N-tert-butyl- N (-(2 4-dichlorobenzoyl)-N- [1-(4-chlorophenyl)-1 4-dihydro-6- methylpyridazine-4-oxo-3-carbonyl] hydrazine crystal structure synthesis
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Synthesis and Crystal Structure of Tri(4-(3-hydroxy2-ethyl-4-pyridinone-1-yl)-aniline Condensation Salicylaldehydato) Monohydratotricopper(II)Dimethylformamide Monohydrate Solvate 被引量:2
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作者 LUZai-Sheng NIUDe-Zhong +1 位作者 TUShu-Jiang CHENJiu-Tong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2003年第6期681-686,共6页
The title complex [Cu3L3(H2O)]DMFH2O (H2L = 4-(3-hydroxy-2-ethyl-4- pyridinone-1-yl)-aniline condensation salicylaldehyde) was obtained. The single-crystal X-ray study shows that it is a trinuclear compound [Cu3(C20H1... The title complex [Cu3L3(H2O)]DMFH2O (H2L = 4-(3-hydroxy-2-ethyl-4- pyridinone-1-yl)-aniline condensation salicylaldehyde) was obtained. The single-crystal X-ray study shows that it is a trinuclear compound [Cu3(C20H15N2O3)3(H2O)]DMFH2O. The coordi- nation sphere about each copper ion in the complex consists of two oxygen atoms from hydroxylpyridinone moiety of one ligand and one oxygen and one nitrogen atoms from salicyladehyde Schiff-base moiety of another ligand arranged in a slightly distorted square planar geometry. Among the three copper ions, one (Cu(2)) is coordinated by the other oxygen atom of water molecule on the fifth coordinate position to form a distorted square pyramid geometry. The crystal is of monoclinic, space group P21/c with a = 12.9202(5), b = 27.197(1), c = 17.0116(7) ? b = 100.588(1), V = 5875.9(4) 3, Z = 4, C63H57N7O12Cu3, Mr = 1294.78, Dc = 1.464 g/cm3, m = 1.146 mm-1, F(000) = 2668, R = 0.0784 and wR = 0.1546 for 6926 observed reflections with I > 2s(I). The differences of coordinate bond lengths are observed between anhydrous and hydrous units: in the former unit, the average bond lengths are 1.978 ?for CuN (azomethine), 1.883 ?for CuO (phenolic) in Schiff-base moiety, 1.959 ?for CuO (keto), and 1.919 ?for CuO (hydroxy) in hydroxypyridinone moiety; while those in the latter are longer with the following corresponding values: 1.985(5), 1.908(5), 1.993(5) and 1.919(4) ? respectively. The Cu(2)O (water) bond length is 2.375(6) ? 展开更多
关键词 copper(II) complex 4-(3-hydroxy-2-ethyl-4-pyridinone-1-yl)-aniline salicylaldehyde Schiff-base crystal structure
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Synthesis,Crystal Structure and Plant Growth Regulatory Activity of 1-(3-Amino-[1,2,4]triazol-1-yl)-3,3-dimethyl-butan-2-one 被引量:1
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作者 蔡光容 郑殿峰 +1 位作者 李冰 冯乃杰 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第4期599-604,共6页
The title compound 1-(3-amino-[1,2,4]triazol-1-yl)-3,3-dimethyl-butan-2-one(3) was synthesized by Hofmann-alkylation reaction of 1-chloro-3,3-dimethyl-butan-2-one(1) and ~1H-[1,2,4]triazol-3-ylamine(2) with eq... The title compound 1-(3-amino-[1,2,4]triazol-1-yl)-3,3-dimethyl-butan-2-one(3) was synthesized by Hofmann-alkylation reaction of 1-chloro-3,3-dimethyl-butan-2-one(1) and ~1H-[1,2,4]triazol-3-ylamine(2) with equal amount of K_2CO_3 as acid acceptor. The structure of compound 3 was characterized by ~1H NMR, 13 C NMR, HRMS and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group P21/n with a = 5.7227(8), b = 27.924(4), c = 6.2282(7) ?, β = 101.892(11)°, V = 973.9(2) ?~3, Z = 4, T = 180.00(10) K, μ(MoKα) = 0.087 mm^(-1), Dc = 1.243 g/cm^3, 3832 reflections measured(3.648≤θ≤26.022°), 1916 unique reflections(Rint = 0.0359, Rsigma = 0.0572) used in all calculations. The final R = 0.0557(I 〉 2σ(I)) and w R = 0.1276(all data). Bioassay showed that 3 displayed excellent activity as plant growth regulator with inducing lateral root formation and enhancing primary root elongation at 0.27 mmol/L(50 ppm) in soybeen(He Feng-50). Good water solubility was found with 50 mg in 1 m L of water. Therefore, application of 3 in agriculture is more environmentally friendly due to cosolvent-free condition, and results in improved abiotic-stress tolerance by affecting the root growth. And furthermore, it can be used as a precursor to investigate the function of regulating plant root growth. 展开更多
关键词 1-3-amino-[1 2 4]triazol-1-yl)-3 3-dimethyl-butan-2-one crystal structure synthesis plant growth regulator
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