Synthesis,crystal structure and photo-physical properties of tris(4-methyl-2,5-diphenylpyridine)iridium for OLED

Organic light-emitting diodes(OLEDs)have important applications in the field of next-generation displays and lighting,and phosphorescent iridium complexes are an important class of electroluminescent phosphorescent materials.In this paper,Ir(bmppy)_(3),tris(4-methyl-2,5-diphenylpyridine)iridium,was synthesized and elvaluted for photo-physical characteristics.Single crystals suitale for X-ray diffraction(XRD)were grown from a mixture solvent of dichloromethane and absolute ethanol.The composition and structur of Ir(bmppy)_(3)were determined by element analysis,NMR spectra and XRD.The complex crystallizes in the monoclinic symmetry with the space group P21/c with a slightly distorted octahedral configuration.As measured by UV-Visible and photoluminescence spectra,Ir(bmppy)_(3) displays a maximum emission at at 527 nm at ambient temperature,a typical green-emitting profile.The complex has potential for application in the OLED industry.

Synthesis, Structure, and Luminescent Property of a 3-D Strontium Complex [Sr_3(pda)_2(Hpda)_2(H2O)_2]_n·2nH_2O

The title complex [Sr3（pda）2（Hpda）2（H2O）2]n·2nH2O（H2pda = pyridine-2,6-dicar- boxylic acid） has been prepared under solvothermal conditions. It has been characterized by X-ray single-crystal diffraction, IR and elemental analysis. The crystal belongs to the monoclinic system, space group P21/c with a = 10.3795（8）, b = 9.2225（7）, c = 18.5726（14） , β = 104.377（2）o, V = 1722.2（2） 3, C28H22N4O20Sr3, Mr = 997.36, Z = 2, Dc = 1.923 g/cm3, μ = 4.722 mm-1, F（000） = 984, the final R = 0.0269 and wR = 0.0538. This complex possesses a 3-D structure which is constructed from 1-D chain motifs linked by carboxylate groups. The luminescent property of the title complex has been investigated.

Modeling of 3-D Air Traffic Complexity Based on Route Structure Constraints

It is an important issue to assess traffic situation complexity for air traffic management.There is a lack of systematic review of the existing air traffic complexity assessment methods,and there is no consideration of the role of airspace and traffic coordination mechanism.A new 3-D airspace complexity measurement method is proposed based on route structure constraints to evaluate the air traffic complexity objectively.Firstly,the model of the impact on horizontal and vertical direction for“aircraft pair”is established based on the route guidance.After that,the coupled complexity model for 3-D airspace is given according to the modification on the model in terms of flight standardization.Finally,the global model of the airspace traffic complexity is established.It is proved by the experimental data from the actual operation in airspace that the proposed model can reflect the space coupling situation and complexity of aircraft.At the same time,it can precisely describe the actual operation of civil aviation in China.

Synthesis and Crystal Structure of a One-dimensional Infinite Chain Organotin Complex [(n-Bu)_3Sn(OCOC_5H_4NO)]_n

A novel organotin complex [（n-Bu）3Sn（OCOC5H4NO）]n has been synthesized and characterized by elemental analysis, IR and ^1H NMR. The crystal structure has been determined by X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P2 1/c with a = 8.982（2）, b = 17.908（4）, c = 13.219（3） A, β= 96.981（4）°, Z = 4, V= 2110.6（8） A^3, Dc = 1.347 g/cm^3, μ（MoKa） = 12.23 cm^-1, F（000） = 880, R = 0.0497 and wR = 0.1263. In the molecular structure of the title complex, the tin atoms are five-coordinated in a distorted trigonal bipyramidal geometry. A one-dimensional linear polymer is formed through an interaction between the O atoms of pyridine-3-carboxylic acid N-oxide and tin atoms of an adjacent molecule.

Synthesis and Crystal Structure of 1-D Chain Copper(Ⅱ) Complex: [Cu(L)Cl_2]_n (L=2,5-Di-2-pyridyl-1,3,4-oxodiazole)

The title complex, [Cu(L)Cl2]n (L = 2,5-di-2-pyridyl-1,3,4-oxodiazole) 1, has been obtained from the reaction of 3,6-di-2-pyridyl-1,2,4,5-tetrazine (bptz) and CuCl2?H2O in a mixture solvent of CH3CN and CH2Cl2 (L is generated from the metal-assisted hydrolysis reaction of bptz) and structurally characterized. It crystallizes in space group C2/c of monoclinic system with cell parameters: a = 9.812(2), b = 12.679(3), c = 11.111(2) ? b = 103.92(3)? V = 1341.6(5) 3, Z = 4, Dc = 1.776 g/cm3, Mr = 358.66, F(000) = 716, ?= 2.024 mm1 and S = 1.004. The final R = 0.0346 and wR = 0.0938 for 1011 observed reflections with I > 2(I). The Cu(Ⅱ) ion is six-coordinated by four N atoms of two L ligands and two Cl ions in a distorted octahedral geometry. The ligand L acts as a bis-bidentate ligand to bridge the Cu(Ⅱ) ions, resulting in an infinite chain structure.

Synthesis,Structure,and Luminescent Property of a 3-D Zinc Complex {[Zn_8^(II)(4-APha)_8(CH_3COO)_8](CH_3CH_2OH)_2}_n

The title complex [ZN8II（4-APha）8（CH3COO）8（CH3CH2OH）2]n （1, 4-APha = 4-ami- nophenylhydroxamic acid） has been prepared under solvothermal conditions. It has been characterized by X-ray single-crystal diffraction, IR and elemental analysis. The crystal belongs to the monoclinic system, space group C2/c with a = 39.074（4）, b = 9.9645（8）, c=38.846（3） A, β = 136.438°, V= 10423.1（14） A3, C84H118N16O39Zn8, Mr = 2498.90, Z = 4, Dc = 1.592 g/cm3,μ= 1.900 mm-1, F（000） = 5144, the final R = 0.1036 and wR = 0.2953. This complex possesses a 3-D structure which is constructed from 1-D chain motifs linked by the 4-APha＂ ligands. The luminescent property of the title complex has been investigated.

Synthesis,crystal structure and fluorescence property of 1-D europium complex with 2,3-difluorobenzoate

A new chain europium complex [Eu(2,3-DFBA)3·(H2O)2]n(2,3-DFBA=2,3-difluorobenzoate) was synthesized by solvent method.X-ray single-crystal diffraction analysis revealed that Eu3+ ions were linked through 2,3-DFBA groups via alternate bidentate-bridging and tridentate chelating-bridging coordination modes to form a one-dimensional(1-D) polymeric chain.Each Eu3+ ion is eight-coordinated by six O atoms of five 2,3-DFBA ligands and two water molecules.The abundant hydrogen bonds between chains resulted in a two...

Two Nickel(Ⅱ) Complexes Constructed by Novel Bis(3-methoxy-2-pyridyl)ether-6,6′-dicarboxylic Acid Ligand:Lattice Water Control of Structure

Under given conditions, two complexes of [Ni（H20）2BEDA]·2H2O 1 and [Ni（Py）2- BEDA]·6H2O 2 （BEDA = bis（3-methoxy-2-pyridyl）ether-6,6′-dicarboxylic acid） have been synthesized and characterized by elemental analysis and X-ray single-crystal diffraction. Crystal data for 1： C14H18NiN2O11, monoelinic C2/c, a = 14.3844（17）, b = 12.9900（15）, c = 9.6309（11） A, β = 104.3350（10）°, V= 1743.5（4） A3, Z = 4, Dc= 1.711 g/cm^3, F（000） = 928, μ = 1.179 mm^-1, Mr= 449.01, the final R = 0.0228 and wR = 0.0625. Crystal data for 2： C24H32NiN4O13, triclinic P1, a = 9.423（2）, b = 11.863（3）, c = 13.089（3） A, α = 91.511（3）, β = 92.465（3）, γ = 100.696（2）°, V = 1435.6（6） A^3, Z = 2, Dc= 1.488 g/cm^3, F（000） = 672, μ = 0.748 mm^-1, Mr= 643.25, the final R = 0.0400 and wR = 0.0975. Interestingly, in the two complexes, lattice water molecules dominate its crystal structures. Therefore, extensive intermolecular hydrogen bonds assemble 1 and 2 into 2D extended sheets and a 3D open framework, respectively. Furthermore, water molecules present in 2 are associated to form water clusters.

Hydrothermal Syntheses and Crystal Structures of Two Complexes with Cyclic Dimer and 2D Network Structures of 3-Nitrophthalate and N-Donor Ligand

Two complexes, [Cd（nphth）（2,2＇-bipy）（H20）]2.2H20 （1） and [Cd（nphth）（4,4＇- bipy）（H20）], （2） （nphth = 3-nitrophthalate, 2,2＇-bipy = 2,2＇-bipyridine, 4,4＇-bipy = 4,4＇-bipyridine）, were synthesized by hydrothermal reactions and structurally characterized. Complex 1 crystallizes in triclinic with space group Pi, a = 0.7599（4）, b = 1.0551（6）, c = 1.2448（6） nm, α = 88.96（2）, β = 75.40（2）, γ= 76.76（2）°, V= 0.9393（9） nm3, Z = 1, Dc = 1.816 Mg/m3, F（000） = 512, μ = 1.217 mm-1, S = 0.946, the final R = 0.0238 and wR = 0.0631, Complex 2 crystallizes in monoclinic, space group P21/c, a = 0.737（5）, b = 2.338（1）, c = 1.0030（6） nm, β = 96：359（9）°, V= 1.803（2） nm3, Z = 4, Dc = 1.826 Mg/m3, F （000） = 984,μ = 1.260 mm-1, S = 1.016, the final R = 0.0455 and wR = 0.1007. Complex 1 exhibits a discrete cyclic binuclear structure and complex 2 possesses a 2D layer structure with cyclic binuclear unit. The fluorescent spectrum study shows that complex 1 exhibits fluorescent emission in the solid state at room temperature.

Synthesis and Crystal Structure of a Ni(Ⅱ) Complex of 2'-[4-N,N'-(Dimethylaminobenzyl- idene)]-3,5-dihydroxybenzoylhydrazide and Its Spectral Properties

A new nickel（II） complex [NiL2]（DMF）4 （HL = 2＇-[4-N,N＇-（dimethylamino- benzylidene）]-3,5-dihydroxybenzoylhydrazide） has been synthesized and its structure was characterized by IR,UV-Vis,1H NMR and elemental analysis. The fluorescence emission mechanism of the complex was discussed by fluorimetric spectra. The single-crystal structure was determined by X-ray diffraction analysis. The crystal belongs to the triclinic system,space group P1 with a = 0.9918（4）,b = 1.1297（4）,c = 1.1331（4） nm,α = 76.860（7）,β = 75.105（6）,γ = 89.022（7）°,V = 1.1936（8） nm^3,Z = 1,μ = 0.472 mm^-1,Dc = 1.319 g/cm^3,F（000） = 502 and Rint = 0.0913. In the title compound,the nickel（II） atom is four-coordinated with two nitrogen atoms from amide and two oxygen atoms from keto group. The complex is centrosymmetric with nickel located at the center.

Imaging 3-D crustal P-wave velocity structure of western Yunnan with bulletin data

Western Yunnan is a region with intensive tectonic activity and serious earthquake risk. It is of significant importance to study three dimensional crustal structure of this region to understand the tectonic setting and disaster mechanism. Densification and digitalization of seismic networks in this region provides an opportunity to study the velocity structure with bulletin data. In this study, we collect P-wave data of 10 403 regional earthquakes recorded by 79 seismic stations from January 2008 to December 2010. In addition to first arrivals data （Pg with epieentral distance less than 200 km and Pn）, the Pg （or P） data with epicentral distance more than 200 km are also considered as later direct arrivals in the tomographic inversion. We also compare the quantity and the quality of the seismic data before 2010 and after 2010. The test results show that adding the follow-up Pg phase can effectively improve the inversion ability of crustal imaging, and quantity and the data quality are significantly improved since 2010. The tomographie results show that： （1） The Honghe fault zone, which is the major fault systems in this region, may cut through the entire crust, and the velocity contrasts between two sides at lower crust beneath the Honghe fault are estimated at higher than 10%, while the velocity difference below Nujiang fault zone extends only in the upper crust; （2） Most of the earthquakes in the region occurred at the interface of high-velocity media and low-velocity media, i.e., the areas with high velocity gradient, which has been validated in other areas.

3-D velocity structure in the central-eastern part of Qilianshan

The 3-D velocity tomography image of the central-eastern part of Qilianshan is obtained by the joint inversion of 3-D velocity structure and focal parameters based on the S-P data of micro-earthquakes recorded by the digital seismic network set up for a Sino-French cooperation program since 1996. The inversed velocity structure does primarily reflect some important features of the deep structure in the region and provide the scientific background for the further study of active tectonic structure and the calculation of earthquake parameters.

A study on 3-D velocity structure of crust and upper mantle in Sichuan -Yunnan region, China

Based on the first arrival P and S data of 4 625 regional earthquakes recorded at 174 stations dispersed in the Yunnan and Sichuan Provinces, the 3-D velocity structure of crust and upper mantle in the region is determined, incorporating with previous deep geophysical data. In the upper crust, a positive anomaly velocity zone exists in the Sichuan basin, whereas a negative anomaly velocity zone exists in the western Sichuan plateau. The boundary between the positive and negative anomaly zones is the Longmenshan fault zone. The images of lower crust and upper mantle in the Longmenshan fault, Xianshuihe fault, Honghe fault and others show the characteristic of tectonic boundary, indicating that the faults likely penetrate the Moho discontinuity. The negative velocity anomalies at the depth of 50 km in the Tengchong volcanic area and the Panxi tectonic zone appear to be associated with the temperature and composition variations in the upper mantle. The overall features of the crustal and the upper mantle structures in the SichuanYunnan region are the lower average velocity in both crust and uppermost mantle, the large crustal thickness variations, and the existence of high conductivity layer in the crust or/and upper mantle, and higher geothermal value. All these features are closely related to the collision between the India and the Asia plates. The crustal velocity in the SichuanYunnan rhombic block generally shows normal value or positive anomaly, while the negative anomaly exists in the area along the large strike-slip faults as the block boundary. It is conducive to the crustal block side-pressing out along the faults. In the major seismic zones, the seismicity is relative to the negative anomaly velocity. Most strong earthquakes occurred in the upper-mid crust with positive anomaly or normal velocity, where the negative anomaly zone generally exists below.

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

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.

Hydrothermal Syntheses and Crystal Structures of Cobalt(Ⅱ) Complexes Constructed by Dipyrido[3,2-a:2',3'-c]phenazine and Different Carboxylate Ligands

Two new metal-organic complexes,{[Co2（bptc）（DPPZ）2（H2O）2]·H2O}n 1 and {[Co2（ccm）2（DPPZ）2]·2H2O}n 2,were obtained by the hydrothermal reactions of Co（NO3）2·6H2O with chelating ligand dipyrido[3,2-a：2＇,3＇-c]phenazine（DPPZ） and the corresponding carboxylic acid,namely,3,3＇,4,4＇-benzophenonetetracarboxylic acid（H4bptc） or 2-carboxycinnamic acid（H2ccm）,respectively.The complexes were structurally characterized by single-crystal X-ray diffraction,elemental analyses,IR spectra,and thermal gravimetry.1 presents unique chiral chain structures,which are further consolidated into three-dimensional supramolecular frameworks via noncovalent bonds,such as hydrogen bonding and π-π interactions.2 features infinite double-chain structures,which are connected by strong π-π interactions to result in three-dimensional supramolecular architectures.

Hydrothermal Synthesis,Crystal Structure and Magnetic Properties of a Novel Cobalt Complex Based on Biphenyl-3,3',4,4'-tetracarboxylate

A novel cobalt complex,[Co2（bptc）（bix）1.5]（1,H4bptc=3,3＇,4,4＇-biphenyltetra-carboxylic acid,bix = 1,4-bis（imidazol-1-ylmethyl）benzene）,has been hydrothermally prepared and characterized by IR spectroscopy,elemental analysis and single-crystal X-ray diffraction.The crystal is of triclinic system,space group P1 with a=10.770（7）,b=12.245（8）,c=13.514（9）,α=102.829（8）,β=107.734（8）,γ=98.833（9）°,C37H27N6O8Co2,Mr=801.51,V=1607.5（18）3,Dc=1.656g/cm3,F（000）=818,μ=1.100mm-1,Z=2,the final R = 0.0694 and wR = 0.1543 for 3034 observed reflections（I2σ（I））.In the title complex,the two Co（Ⅱ） ions are in different coordination environments with distorted octahedral and trigonal bipyramidal geometries,respectively.The Co atoms are linked together through hexadentate bptc ligands,giving rise to 2D layers which are bridged by the bix ligands into a 3-D supramolecular network.Magnetic susceptibilities of 1 reveal weak antiferromagnetic exchange interactions between the adjacent Co（Ⅱ） ions.

Synthesis,Crystal Structure and Antitumor Activity of a New 3H-Phenanthro-[2,1-d]imidazole Derivative of Dehydroabietic Acid

The title compound （CI9H24BrN302, 3） was synthesized from dehydroabietic acid and its crystal structure was determined by single-crystal X-ray diffraction. The compound is of monoclinic system, slSace group C2 with a = 24.830（5）, b = 7.1410（14）, c = 13.981（3） A, p = 107.68（3）°, Z = 4, V= 2361.9（8） A3, Mr = 482.42, Dc = 1.357 Mg/m3, S = 1.003,μ = 1.772 mm1, F（000） = 1008, the final R = 0.0660 and wR = 0.1402 for 2244 observed reflections （I 〉 2o（/））. The crystal structure is stabilized by four hydrogen bonds （O（W）-H（WA）...O（3）, O（W）-H（WB）...O（1）, N（2）-H（2A）...O（W） and N（3）-H（3A）...N（1）） formed among the title compound, the crystal water and acetone molecules. The preliminary antitumor assay showed the title compound exhibited considerable inhibitory activity against HepG2 and SMMC-7721 cell lines with the ICs0 values of 17.1 and 10.2 μM, respectively.

Discrete Element with Flexible Connector for Dynamic Analysis of 3-D Beam Structures

Combined multi-body dynamics with structural dynamics, a new discrete element with flexible connector, which is applicable for 3-D beam structures, is developed in this paper. Both the generalized elastic coefficient matrix of the flexible connector and the mass matrix of discrete element may be off-diagonal in a general case. The zero-length rigid element is introduced to simulate the node at which multiple elements are jointed together. It may also be effective when the axes of adjacent elements are not in the same line. The examples for eigenvalue calculation show that the model is successful. It can be extended to the geometric nonlinear response analysis.

Synthesis and Crystal Structure of Dinuclear Zinc(II) Complex with 3-Me-N-oxopyridine-2-thiol

The complex Zn(Mept) 2 (Mept=Bis(3-methyl-oxopyridine-2-thionato)) was obtained by the reaction of MeHpt with ZnSO 4 in ethanol. A single crystal X-ray study shows that the complex bis(3-Me-oxopyridine-2-thionato)zinc(II) (Zn 2C 24 H 24 N 4O 4S 4) is a dimer. The oxygen and sulfur atoms from Mept ligand coordinates to a zinc atom forming (3-Me-oxopyridine-2-thionato)zinc(II) monomer, and every two monomeric units are linked centrosymmetrically by two oxygen bridges. The compound Zn(Mept) 2 belongs to the monoclinic system with space group P2 1/c, a=7.7627(9), b = 10.3335(7), c=17.4528(13) , β=99.134(9)°, V=1382.2(2) 3, Z=2, M r=691.46, D c=1.661 g/cm 3, μ=2.076 mm -1 , F(000)=704, R=0\^0463, R w=0.0747 for 3378 reflections with I>2σ(I). The coordination geometry about each Zn(II) ion is a distorted trigonal bipyramid. The Zn atom is coordinated by two sulfur atoms (Zn(1)-S(1) 2.307(1); Zn(1)-S(2) 2.295(2)) and one oxygen atom (Zn-O(2A) 2.126(3)) in the equatorial plane, while the two oxygen atoms of Mept ligands (Zn(1)-O(1) 2\^050(3), Zn(1)-O(2) 2\^172(3)) occupy the axial positions with O(1)-Zn(1)-O(2) 177\^2(1)°.

Synthesis, Crystal Structure and Properties of a Europium Complex with 3-Iodobenzoic Acid and 2,2'-Bipyridine

The complex [Eu（3-IBA）3·2,2＇-bipy]2 was synthesized from 3-iodobenzoic acid （3-HIBA）, 2,2＇-bipyridine （2,2‘-bipy） and EuCl3·6H2O by hydrothermal synthesis, and its crystal structure was determined by X-ray single-crystal diffraction. It is of triclinic, space group Pi, with a = 10.958（2）, b = 12.311（3）, c = 12.556（3） A, α = 81.549（3）, β = 82.404（4）, γ = 78.348（3）°, Mr = 1049.15, V= 1631.7（6） A3, Z = 1, Dc = 2.135 g/cm^3, F（000） = 980, 2（MoKa） = 0.71073 A,μ（MoKa） = 4.804 mm^-1, the final R = 0.0329 and wR = 0.0723 for 4640 observed reflections with I 〉 2σ（I）. The Eu（Ⅲ） ion is eight-coordinated and two Eu（Ⅲ） ions are held together by four 3-iodobenzoate groups in the bidentate bridging mode. The complex was characterized by DTA-TG, IR, UV and fluorescence spectra.