Application Strategy of Composite Steel Composite Beams in Bridge Design

The combined prefabricated steel-hybrid stacked girder structure is very common in modern bridge design.An actual bridge engineering design project is taken as an example in this paper to analyze the application strategy of this structure,encompassing overall design strategy,structural design strategy,and structural calculation strategy.The aim is to offer insights that can enhance the quality of bridge design.

Synthesis,Crystal Structure and Band Structure of Sm_3In_5

A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137（8）, b = 8.1211（7）, c = 10.3858（8） A, V = 844.60（1） A^3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm^3, μ = 33.791 mm^-1, F（000） = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I 〉 2σ（I）. The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional （1D） [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds （3.345A） to form a three-dimensional （3D） structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory （DFT） method indicate that Sm3In5 is metallic.

Synthesis,Crystal Structure,DFT Studies and Biological Activity of a Novel Schiff Base Containing Triazolo[4,3-a]pyridine Moiety

The novel Schiff base（E）-8-chloro-NA-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P2_1/c with a = 7.091（2）,b = 10.750（3）,c = 21.380（6） A,β = 96.299（6）°,V = 1619.7（8） A^3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G basis set.The frontier orbital energy and atomic net charges were discussed.It is found that the experimental data show good agreement with the calculated values.And the compound exhibits good antifungal activity against Stemphylium lycopersici（Enjoji） Yamamoto.

Synthesis and Crystal and Band Structures of YbCu_6In_6 with 3D Framework

A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.YbCu6In6 crystallizes in tetragonal space group I4/mmm with a = 9.2283（5）,c = 5.4015（4）,V = 460.00（5） 3,Z = 2,Mr = 1243.20,Dc = 8.976 g/cm3,μ = 38.243 mm-1,F（000） = 1076,and the final R = 0.0258 and wR = 0.0602 for 173 observed reflections with I 〉 2σ（I）.The structure of YbCu6In6 belongs to the ThMn12 type.It is isostructural with RECu6In6（RE = Y,Ce,Pr,Nd,Gd,Tb,Dy）,containing one-dimensional（1D） [Cu10In6] cluster chain along the c axis,which is interconnected via sharing the Cu（1） atoms to form a three-dimensional（3D） [Cu6In6] framework with Yb atoms encapsulated in the 1D tunnels along the c axis.Band structure calculations based on Density Functional Theory（DFT） method indicate that YbCu6In6 is metallic.

Synthesis,Crystal Structure,DFT Studies and Antifungal Activity of 5-(4-Cyclopropyl-5-((3-fluorobenzyl)sulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole

5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation（DFT） and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929（3）,b=12.715（4）,c=15.161（5） A°,β = 106.142（3）o,V = 1653.3（9） A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ（I）. Theoretical calculation of the title compound was carried out with B3LYP/6-31G（d,p）. The full geometry optimization was carried out using the 6-31G（d,p） basis set.The frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity.

Synthesis,Crystal Structure and Band Structure of Tb_3Co_4Sn_(13)

A new intermetallic compound,Tb3Co4Sn13,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.Tb3Co4Sn13 crystallizes in cubic,space group Pm3n（No.223） with a = 9.5072（2） ,V = 859.33（3） 3,Z = 2,Mr = 2255.45,Dc = 8.717 g/cm3,μ = 34.369 mm-1,F（000） = 1906,and the final R = 0.0140 and wR = 0.0312 for 199 observed reflections with I〉 2σ（I）.The structure of Tb3Co4Sn13 belongs to the Yb3Rh4Sn13 type.It is isostructural with RE3Co4Sn13（RE = La,Ce）,featuring a 3D [Co4Sn12] framework based on [CoSn6] trigonal prisms.The [CoSn6] trigonal prisms are interconnected via corner-sharing and Sn-Sn bonds to form a 3D [Co4Sn12] framework.The other Sn and Tb atoms are located in the spacers of the 3D framework.Band structure calculations indicate that Tb3Co4Sn13 is metallic.

Ba_2SbGaS_5 : Solid-state Synthesis, Crystal and Electronic Structures, and Property Characterization

Single crystal of Ba2SbGaSs has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177（4）, b = 8.880（3）, c = 8.982（3） A, V= 971.4（6） A3, Z = 4, De = 4.284 g/cm3,μ = 14.487 mm-1, F（000） - 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞[SbGaS5]4- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞[SbGaS5]4anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2＋ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results.

Synthesis,Crystal Structure,and Optical Property of Zero-dimensional Quaternary Thioborate：Ba9B3GaS15

A new zero-dimensional（0D） thioborate Ba_9B_3GaS_（15） has been discovered by conventional high-temperature solid-state reaction. The compound crystallizes in orthorhombic space group Pbca with a = 8.4759（8）,b = 22.266（2）,c = 31.426（3） ？,V = 5931（2） ？~3,Z = 8,Mr = 1819.11,Dc = 4.075 g/cm3,μ = 13.684 mm^（-1）,F（000） = 6320,S = 1.034,（Δρ）max = 5.039,（Δρ）min = –5.409 e/？~3,the final R = 0.0362 and w R = 0.1053 for 19243 observed reflections with I 〉 2σ（I）. The structure is constructed by discrete [BS_3]^（3–） trigonal planes and isolated [GaS_4]^（5–） tetrahedra with Ba^（2＋） and isolated S^（2–） filled among them. The UV-Vis-near-IR spectrum reveals a wide band gap of 3.15 eV that agrees with the electronic structure calculation.

Synthesis,Crystal Structure and Photoluminescence of a TADF Cuprous Complex

A cuprous mononuclear copper complex [Cu（adpypz）CH3CNPPh3]BF4·CH2Cl2（1, adpypz = 9,9-dimethyl-10-（6-（3-phenyl-1H-pyrazol-1-yl）pyridin-2-yl）-9,10-dihydroacridine） was synthesized and characterized by Elemental Analysis, NMR, UV-Vis and X-ray single-crystal structure analysis. It crystallizes in triclinic, space group P1 with a = 11.3388（4）, b = 13.4569（4）, c = 16.2561（6） ？, α = 97.154（3）, β = 92.187（3）, γ = 114.119（4）°, V = 2235.38（13） ？3, Z = 2, Mr = 967.12, Dc = 1.437 g/cm^3, F（000） = 996, μ = 2.62 mm^–1, GOOF = 1.031, the final R = 0.0417, and w R = 0.1024 for 8043 observed reflections with I 〉 2σ（I）. The Cu（I） atoms in the complex are four-coordinated and adopt a tetrahedral coordination geometry. In the solid state, the complex exhibits bluish-green photoluminescence with emission peaks λmax = 492 nm（1）, lifetimes 235 μs and quantum yields（ф = 0.279） at room temperature. The studies of varied temperature emission spectra and decay behaviours of the complex indicate that the complex displays thermally activated delayed fluorescence（TADF） at room temperature. The results of the experimental and DFT calculations suggest that the emission in the solid state originates from the ILCT excited states.

Synthesis, Crystal Structure and Band Structure of EuMg_6Sn_(3.67)

EuMg6Sn3.67 has been synthesized by reacting the mixture of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. EuMg6Sn3.67 crystallizes in hexagonal space group P63/m （No. 176） with a = 11.7259（4）, c = 4.5507（2） A, V= 541.88（4）A3 Z = 2, Mr = 734.60, Dc= 4.502 g/cm3, μ = 14.348 mm-1, F（000） = 638, the final R = 0.0128 and wR = 0.0378 for 464 observed reflections with 1 〉 2σ-（1）. EuMg6Sn3.67 is closely related to the Ba2Mg2GeT.33 structure type and features a three-dimensional [Mg6Sn3.67] framework with one-dimensional hexagonal tunnels along the c-axis occupied by the Eu atoms. Electronic structure calculation indicates that the title compound is metallic.

Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)

We investigate the electronic structures of one and two monolayer iron phthalocyanine （FePc） molecules on Au（111） surfaces. The first monolayer FePc is lying flat on the Au（111） substrate, and the second monolayer FePc is tilted at -15° relative to the substrate plane along the nearest neighbour [101] direction with a lobe downward to the central hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in one-monolayer FePc/Au（111） system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au（111） system remain almost unchanged due to the screening of the buffer layer on Au（111）.

EHMO Studies of the Structures and Reactivities of Oxyhemocyanin and Oxytyrosinase Bimiclear Copper Active Sites

We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable.

Structural, magnetic properties, and electronic structure of hexagonal FeCoSn compound

The structural, magnetic properties, and electronic structures of hexagonal Fe Co Sn compounds with as-annealed bulk and ribbon states were investigated by x-ray powder diffraction（XRD）, differential scanning calorimetry（DSC）, transmission electron microscope（TEM）, scanning electron microscope（SEM）, magnetic measurements, and first-principles calculations. Results indicate that both states of FeCoSn show an Ni_2In-type hexagonal structure with a small amount of FeCo-rich secondary phase. The Curie temperatures are located at 257 K and 229 K, respectively. The corresponding magnetizations are 2.57 μB/f.u. and 2.94 μB/f.u. at 5 K with a field of 50 kOe（1 Oe = 79.5775 A·m^（-1））. The orbital hybridizations between 3 d elements are analyzed from the distribution of density of states（DOS）, showing that Fe atoms carry the main magnetic moments and determine the electronic structure around Fermi level. A peak of DOS at Fermi level accounts for the presence of the FeCo-rich secondary phase. The Ni_2In-type hexagonal FeCoSn compound can be used during the isostructural alloying for tuning phase transitions.

Synthesis,Single-crystal Structure,and Computational Studies of a Yavapaiite Structure Compound:Pb(Sb0.5Fe0.5)(PO4)2

The single crystals and powder of a Yavapaiite Structure phosphate,namely,PbSb0.5Fe0.5（PO4）2,were synthesized by solid state method and characterized by X-ray single-crystal diffraction and powder diffraction.The title compound crystallizes in the monoclinic system,space group C2/c（No.15） with a = 16.716（4）,b = 5.186（7）,c = 8.130（2）A,β = 114.93（6）°,Z = 4,R（I 〉 2s（I）） = 0.0430,R indices（all data） = 0.0460,and T = 293（2） K.The title compound belongs to the Yavapaiite Structure A^（Ⅱ）M^（Ⅳ）（PO4）2 compounds,and the Sb1 atom and Fe1 atoms occupy the same site（M） and their occupancy factors are refined to be 0.5 and 0.5 having a sum occupancy factor of 1.0.Its structure consists of [M（PO）4]n^2n- layers running parallel to the（b,c） plane built up of cornerconnected MO6 octahedra and PO4 tetrahedra.Additionally,the calculations of energy band structure,and density of states have been performed with the density functional theory method.The studies of computational calculation and UV experimental results show that the new compound is an indirect band-gap insulator.

Synthesis,Crystal Structure and Photoluminescence of a Dinuclear Cuprous Complex with Thiocyanate Bridges

A cuprous dinuclear copper complex [PPh_2PAr_2Cu（μ-SCN）_2CuPPh_2PAr_2]（1,PPh_2PAr_2 =（1-bis（2-methylphenyl）-phosphine-2-diphenylphosphino）benzene） was synthesized from the reaction of Cu SCN and PPh_2PAr_2 in CH_3CN at room temperature. The compound was characterized by Elemental Analysis,NMR,UV-Vis and X-ray single-crystal structure analysis. It crystallizes in triclinic,space group P1 with a = 10.225（2）,b = 11.360（2）,c = 13.420（3） ？,α = 95.81（3）,β = 93.45（3）,γ = 113.78（3）°,V = 1410.4（5） ？~3,Z = 1,Mr = 1192.21,Dc = 1.404 g/cm^3,F（000） = 616,μ = 3.029 mm^（–1）,GOOF = 1.052,the final R = 0.0359,and w R = 0.0964 for 4878 observed reflections with I 〉 2σ（I）. The Cu（I） atoms in the complex are four-coordinated and adopt a tetrahedral coordination geometry. The copper centers in the molecular structure are bridged by two thiocyanate anions and each Cu（I） is chelated further terminally by a PPh_2PAr_2 ligand. The [Cu（μ-SCN）_2Cu] cores have essential planar configurations. In the solid state,the complex exhibits blue photoluminescence with emission peaks λ_（max）= 478 nm（1）,lifetimes 4.7 μs and quantum yields（ф = 0.43） at room temperature. The studies of varied temperature emission spectra and decay behaviours of the complex indicate that it displays thermally activated delayed fluorescence at room temperature. The results of the experimental and DFT calculations suggest that the emission in the solid state originates from the ^（1,3）MLCT excited states.

Synthesis,Crystal Structure and Photophysical Property of 4-(9-Oxoacridin-10(9H)-yl)Benzonitrile

A purely organic compound, 4-（9-oxoacridin-10（9 H）-yl） benzonitrile（1）, was synthesized and characterized by NMR, UV-Vis, high resolution mass spectrum, and X-ray single-crystal structure analysis. It crystallizes in monoclinic system, space group P21/c with a = 9.7420（2）, b = 10.4967（2）, c = 14.3896（3）A°, β = 104.755（2）°, V = 1422.94（5）, Z = 4, Mr = 296.32, Dc = 1.383 g/cm^3, F（000） = 616, μ = 0.690 mm^–1, GOOF = 1.035, the final R = 0.0370 and w R = 0.1010 for 2649 observed reflections with I 〉 2σ（I）. Compound 1 in tolune exhibits deep blue luminescence with maximum emission peaks at 403 and 419 nm, lifetimes of 3.8 ns and quantum yields of ф = 0.46 at room temperature. The experimental and computational results show that the emission of the compound originates from the acridinone moiety and has π-π＊ character.

Synthesis,Crystal Structure,and Photo-and Electro-luminescence of a TADF Cu(Ⅰ)Complex

A four-coordinate mononuclear cuprous complex [Cu（ac1m）POP]BF4·0.5（C6H14）· 0.5（C2H5OH）（1, ac1 m = 2-（2-ethoxyphenyl）-1-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline, POP = bis[2-（dipenylphosphino）phenyl]ether） was synthesized and characterized by elemental analysis, NMR, UV-vis, cyclic voltammetry and X-ray single-crystal structure analysis. It crystallizes in monoclinic space group P21/c with a = 17.0546（19）, b = 15.4650（17）, c = 23.685（2） A, β = 104.007（11）°, V = 6061.1（12）A^3, Z = 4, Mr = 1171.46, Dc = 1.284 g/cm^3, F（000） = 2432, μ = 1.50 mm^–1, GOOF = 1.070, the final R = 0.059 and wR = 0.1640 for 8952 observed reflections with I 〉 2σ（Ⅰ）. Compound 1 is composed of a BF4-anion and a [Cu（ac1m）POP]^＋ cation. The Cu（Ⅰ） ion adopts a tetrahedral coordination geometry defined by two nitrogen and two phosphorous atoms. The complex exhibits yellow luminescence with maximum emission peaks at 546 nm, lifetimes 15.1 μs and quantum yields（ф = 0.130） at room temperature. The complex displays thermally activated delayed fluorescence（TADF） at room temperature, which is proved experimentally and theoretically. And the organic light-emitting diode（OLED） with 1 as the light emitting material has the maximum current efficiency of 5.86 cd/A and the highest brightness of 3215 cd/m^2.

QUANTUM CHEMICAL CALCULATIONS ON THE ELECTRONIC STRUCTURE AND SPECTRA OF[Mo_3O_4-nSn]^(4+)(n=O-4)CLUSTER CATIONS

The electronic structure and spectra of [Mo3O4-nSn]^(4+)(n=0-4) cations were calculated by means of INDO/CI quantum chemistry method to account for the experimental data of their spectra in water solutions.

Electronic Structure and Optical Properties in Uranium Dioxide:the First Principle Calculations

We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.

Formation of Hybrid Ring Structure of Cyanurate/Isocyanurate in the Reaction be-tween 2,4,6-Tris(4-Phenyl-Phenoxy)-1, 3,5-Triazine and Phenyl Glycidyl Ether

Reaction products of 2,4,6-tris(4-phenyl-phenoxy)-1,3,5-triazine derived from 4-phenylphenol cyanate ester and phenyl glycidyl ether were analyzed. In addition to an isocyanurate compound and an oxazolidone compound which were well known as reaction products of cyanate esters and epoxy resins, compounds with hybrid ring structure of cyanurate/isocyanurate were determined. Gibbs free energies of the compound having hybrid ring structure of cyanurate/isocyanurate with two isocyanurate moiety were found to be lower than that of the compound with cyanurate ring structure through calculations. Calculation data supported the existence of hybrid ring structure of cy-anurate/isocyanurate. It was revealed that isomerization from cyanurate to isocyanurate occurs via hybrid ring structure of cyanurate/isocyanurate in the reaction of aryl cyanurate and epoxy.