One Novel 2D Co(Ⅱ) Polymer with 1,2,3-Triazole Derivative: Crystal Structure, Fluorescence and Hirshfeld Surface Analysis

One new polymer [Co（L）（H2O）2]n（1） was synthesized by 4-（ethoxycarbonyl）-5-methyl-1H-1,2,3-triazole-1-carboxylic acid（Emtc） under the in situ solvent thermal reaction（H2L = 1-（carboxymethyl）-5-methyl-1H-1,2,3-triazole-4-carboxylic acid）. The title complex performs a wave-like 2D framework and the ligand H2L demonstrates the coordination mode as μ4-η-2：η-1η-1：η-1. The crystal structure has been established by single-crystal X-ray diffraction, and characterized by FT-IR. Fluorescent property was investigated in this work. Hirshfeld surface analysis has also been carried out on 1, and obvious main intermolecular interactions are observed.

A New Co(Ⅱ)Coordination Compound Constructed by Tripyridyltriazole and Pyromellitic Acid:Synthesis,Crystal Structure and Antifungal Activity

A new coordination compound, [Co（L223）2（H2O）2]·H2pm（1, L223 = 3,4-bis（2-pyridyl）-5-（3-pyridyl）-1,2,4-triazole and H4 pm = pyromellitic acid）, has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the triclinic system, space group P1 with a = 10.2470（8）, b = 10.2879（9）, c = 10.2951（11） ？, α = 109.398（2）, β = 97.6590（10）, γ = 95.3260（10）°, V = 1003.60（16） ？3, Z = 1, Dc = 1.565 g/cm^3, μ = 0.508 mm%^-1, Mr = 945.73, F（000） = 485, the final R = 0.0562 and w R = 0.0783 with I 〉 2σ（I）. Two L223 as chelating ligands link one Co（II） ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 2D coordination pattern with hydrogen bonds. In addition, the antifungal effects of the ligand and the complex were evaluated by the disc diffusion method against Colletotrichum gloeosporioides Penz. 1 represents antifungal activity with high levels of inhibitory potency which is larger than the corresponding ligand.

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

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.

Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions

Bimetallic clusters have aroused tremendous interest because the property changes like structure,size,and composition have occurred.Herein,a structural search of the global minimum for anionic LiMg_(n)^(-)(n=2-11) clusters is performed using an efficient crystal structure analysis by particle swarm optimization(CALYPSO) structural searching program with subsequent density functional theory(DFT) calculations.A great variety of low energetic isomers are converged,and the most stable ones are confirmed by comparing their total energy of each size.It is found that the LiMg_(n)^(-)clusters are structurally consistent with corresponding Mg clusters anions except for LiMg_(5)^(-)and LiMg_(7)^(-).In all the doped clusters,the Li atom prefers to occupy the convex position.Simulated photoelectron spectra(PES),Infrared(IR),and Raman spectra of LiMg_(n)^(-)could be used as an essential evidence for identifying cluster structures experimentally in the future.Stability study reveals that a tower-like structure of LiMg_(9)^(-)has prominent stability and can be identified as a magic number cluster.The reason might be that there are both closed-shell 1S^(2)1P^(6)1D^(10)2S^(2) electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg_(9)^(-)cluster.

Band gap structure analysis of phononic crystal rods with hybrid shunted piezoelectric patches

The band gap structures by arranging hybrid shunted piezoelectric materialswith resistance inductive （RL） circuit and negative impedance converter （NIC） closely and at in- tervals are presented. The theoretical model is built using transfer matrix method. Then the MATLAB computing language is utilized to simulate the band gap structures. Meanwhile, the effects of the resistance, inductance and capacitance on the local resonant gap are studied. By comparing different combinations of resistance, inductance and capacitance as well as different arrangement of circuits, a 13 kHz band gap is reached under the effect of arranging hybrid pe- riodic shunted piezoelectric patches at intervals and the stability of the system is also analyzed. It is proved that utilizing hybrid shunted piezoelectric patches would have a clear impact on the band gap structure of phononic crystal rods. Moreover, the band gap would be clearly enlarged by arranging hybrid piezoelectric patches at intervals.

Revisiting the ionic diffusion mechanism in Li_(3)PS_(4) via the joint usage of geometrical analysis and bond valence method

Inorganic solid electrolytes have obvious advantages on safety and electrochemical stability compared to organic liquid electrolytes,but the advance on high ionic conductivity of typical electrolytes is still undergoing.Although the first-principles calculation in the ion migration simulation is an important strategy to develop high-performance solid electrolyte,the process is very time-consuming.Here,we propose an effective method by combining the geometrical analysis and bond valance sum calculation to obtain an approximate minimum energy path preliminarily,in parallel to pave the way for the interoperability of low-precision and high-precision ion transport calculation.Taking a promising electrolyte Li_(3)PS_(4) as an example,we revisit its Li-ionic transport behavior.Our calculated Li-ion pathways and the activation energies(the corresponding values:1.09 eV vs.0.88 eV vs.0.86 eV)in γ-,β- and α-Li_(3)PS_(4) are consistent with the ones obtained from the first-principles calculations.The variations of the position of P-ions lead the rearrangement of the host PS_(4) tetrahedron,affecting the diffusion positions of Li-ions and further enabling high Li^(+) conductivity in β-Li_(3)PS_(4).