NONLINEAR BENDING THEORY OF DIAGONAL SQUARE PYRAMID RETICULATED SHALLOW SHELLS

Double-deck reticulated shells are a main form of large space structures. One of the shells is the diagonal square pyramid reticulated shallow shell, whose its upper and lower faces bear most of the load but its core is comparatively flexible. According to its geometrical and mechanical characteristics, the diagonal square pyramid reticulated shallow shell is treated as a shallow sandwich shell on the basis of three basic assumptions. Its constitutive relations are analyzed from the point of view of energy and internal force equivalence. Basic equations of the geometrically nonlinear bending theory of the diagonal square pyramid reticulated shallow shell are established by means of the virtual work principle.

A Study of the Truncated Square Pyramid Geometry for Enhancement of Super-hydrophobicity

Super-hydrophobic surfaces are quite common in nature,inspiring people to continually explore its water-repellence property and applications to our lives.It has been generally agreed that the property of super-hydrophobicity is mainly contributed by the microscale or nanoscale(or even smaller)architecture on the surface.Besides,there is an energy barrier between the Cassie-Baxter wetting state and the Wenzel wetting state.An optimized square post micro structure with truncated square pyramid geometry is introduced in this work to increase the energy barrier,enhancing the robustness of super-hydrophobicity.Theoretical analysis is conducted based on the wetting transition energy curves.Numerical simulation based on a phase-field lattice Boltzmann method is carried out to verify the theoretical analysis.The numerical simulation agrees well with the theoretical analysis,showing the positive significance of the proposed micro structure.Furthermore,another novel micro structure of rough surface is presented,which combines the advantages of truncated pyramid geometry and noncommunicating roughness elements.Theoretical analysis shows that the novel micro structure of rough surface can effectively hinder the Cassie-Baxter state to Wenzel state transition,furthefly enhancing the robustness of the surface hydrophobicity.

Synthesis and Crystal Structure of a New Chain Coordination Polymer [Cu(inio)_2(H_2O)]_∞(Inio = Isonicotinic Acid N-Oxide)

A new Cu(Ⅱ) coordination polymer [Cu(inio)2(H2O)] (inio = isonicotinic acid N-oxide) with chemical formula C12H10CuN2O7 was prepared and its crystal structure has been determined by X-ray analysis. The complex crystallizes in the monoclinic system, space group C2/c with a = 12.455(3), b = 6.202(1), c = 16.555(3) ? b = 106.776(3), V = 1224.3(4) 3, Z = 4, Mr = 357.76, Dc =1.941 g/cm3, m(MoKa) = 1.827 mm-1, F(000) = 724, R = 0.0601 and wR = 0.1417 for 908 observed reflections (I > 2s(I)). The Cu(Ⅱ) atom is coordinated by an elongated square pyramid geometry. The deprotonated isonicotinic acid N-oxides form a double-bridge between each pair of Cu(Ⅱ) ions in trans form through two oxygen atoms from the carboxyl groups and two other oxygen atoms from the -NO groups, respectively, which leads to an infinite one dimensional chain. The two adjacent elongated Cu(Ⅱ) square pyramidal geometries are arranged in trans form in the same chain. The OH…O hydrogen bonds extend the chain structure into two-dimensional layers.

Synthesis and Uncommon Structural Characterization of Novel Zinc and Cadmium Complexes with Imino Nitroxide Radical

Two novel complexes {[Zn（IM4py）2（tp）（H2O）]2H2O}. 1 and {[Cd（IM4py）2（tp）- （H2O）]1.25H2O},, 2 （IM4py = 2-（4＇-pyridinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl and tp = terephthalate dianion） have been synthesized and characterized by elemental analyses, IR spectrum and single-crystal X-ray diffraction. Crystal data for complex I： monoclinic, space group C2/c, a = 20.648（7）, b = 12.130（4）, c = 14.036（4） A, β = 106.351（5）°, C32H42N6O9Zn, Mr = 720.09, V = 3373.3（2） A3, Z= 4, Dc = 1.418 g/cm^3μt（MoKα） = 0.790 mm^-1, F（000） = 1512, the final R = 0.0407 and wR = 0.0894 for 3480 independent reflections with Rint = 0.0432. Crystal data for complex 2： monoclinic, space group C2/c, a = 21.332（6）, b = 12.063（3）, c = 14.246（4） A, β = 106.704（4）°, C32H40.50N6O8.25Cd, Mr = 753.60, V= 3511.2（2） A^3, Z = 4, Dc = 1.426 g/cm^3,μ（MoKα） = 0.679 mm^--1, F（000） = 1554, the final R = 0.0419 and wR = 0.0961 for 3627 independent reflections with Rint = 0.0440. The framework structures of complexes 1 and 2 are 3-D networks via the hydrogen bonds among 1-D chains. The notable characteristics of the two complexes are that the coordination polyhedron of Zn（Ⅱ） adopts a rare distorted five-coordinate square pyramidal geometry in 1, and the Cd（Ⅱ） complex exhibits an unusual distorted seven-coordinate pentagonal bipyramid in 2.

Two SbX_(5)-based isostructural polar 1D hybrid antimony halides with tunable broadband emission,nonlinear optics,and semiconductor properties

Metal halide perovskites based on MX6(M is metal and X is halogen)octahedra have developed into significant materials,extensively used in many fields,such as solid-state lighting,semiconductor,and nonlinear optics.However,the MX_(5)square pyramid-based hybrid metal halides beyond zero-dimensional(0D)polyhedrons and clusters are rarely reported.Herein,we reported two new isostructural hybrid antimony halides,namely(2cepyH)SbCl4(1-Cl)and(2cepyH)SbBr4(2-Br)(2cepy=1-(2-chloroethyl)pyrrolidine),characterized by 1D polar polyanionic chains formed by corner-sharing SbX_(5)tetragonal pyramid units.Upon photoexcitation at 340 nm,1-Cl shows broad,yellow phosphorescence emissions stemming from triplet self-trapped excitons,as proved by its long lifetime(6.85μs)and the temperature dependences of broadband emission.To our knowledge,this should be the first observation on the broadband emissive properties in the 1D hybrid metal halide constructed by MX_(5)tetragonal pyramid units.Moreover,second harmonic generation measurements show that the nonlinear optical properties of 2-Br(∼3.2×KDP)are superior to that of 1-Cl(∼1.8×KDP).Experimental and calculated data indicate that the bandgap of 1-Cl is larger than that of 2-Br and that the polar inorganic moieties determine their band structures.Our work opens up a new way for constructing broadband emission materials with novel polar frameworks.

Synthesis, crystal structure, magnetic properties and second harmonic generation of a new noncentrosymmetric coordination compound：Triaqua(4-amino-6-methoxypyrimidine) cuprate(Ⅱ)sulfate

The chemical preparation, crystal structure and infrared spectroscopic characterization of the triaqua（4-amino-6-methoxypyrimidine） cuprate（II） sulfate, [Cu（C5H7N3）（H2O）3]SO4, is reported. The compound crystallizes in the noncentrosymmetric orthorhombic space group P212121 with lattice parameters a = 7.9025（3）, b = 11.1189（4）, c = 12.9720（4） , V = 1139.81（7） ~3 and Z = 4. The Cu（II） cation is fivecoordinated, in an early half-way between square pyramidal and trigonal bipyramidal fashion, by two nitrogen atoms of the 4-amino-6-methoxypyrimidine ligand and three water oxygen atoms. In the atomic arrangement, the organic ligands and the 5-connected Cu centers are linked with each other to give a 1-D corrugated hybrid chain running along the b-axis direction. The chains are interconnected by the SO4^（2-） anions via O–H...O, O–H...S, C–H...O and N–H...O hydrogen bonds to form layers spreading parallel to the（011） plane. The vibrational absorption bands were identified by infrared spectroscopy. Quantitative measurements of the second harmonic generation（SHG） of a powdered sample at 1064 nm were performed and a relative efficiency of 5.2 times the KDP standard was observed. Magnetic properties were also defined to characterize the complex. Magnetic measurements revealed that this material had a onedimensional antiferromagnetic character. The magnetic parameters were g = 2.11 and 2J/k B = -36 K.

Penta-Coordinate Phosphorus Intermediates Analysis on Phospho-related Proteins

In this paper, based on known crystal structures of square pyramid （SP） and trigonal bipyramid （TBP） penta coordinated phosphorus compounds containing amino acid side chains, such as amino, carboxyl, hydroxyl or thiol, a software for survey the P（5）-structure of phosphorylated proteins was derived. By this software, it was found that 382 of 398 phosphorus related kinases （96%） from current PDB could go through the penta-coordinated phosphorus transition state or intermediate.