Theoretical Study on the Structures, Vibrational Spectra, and the Nature of the Intermediate Hydrogen Bond of Schiff Bases

Semi-empirical method PM3 was used to study the geometry and vibrational spectrum of N-(2-hydroxy-l-naphthyl-methylene)-l-pyrenamine (NPY) with the intermediate hydrogen bond. Results are comparable to experimentations. Based on results of both NPY and its model, N-(2-hydroxy-l-naphthyl-methylene)aniline, it was found that the N-(2-hydroxy-l-naphthyl-methylene) group is principally responsible for the special hydrogen bonding through conjugation effect.

Ab Initio Theoretical Prediction on Structures of Boron Cationic Cluster B_(17)^+

Four isomers of the three-dimensionally connected bare boron cationic cluster B were investigated by using ab initio molecular orbital theory at the HF/6-31G level. The results show that the D5h symmetric isomer of B is a possible isomer candidate of its stable geometries with closed structure.

Theoretical and Experimental Optimization of InGaAs Channels in GaAs PHEMT Structure

The ground-state energy level （GEL） and electron distribution of GaAs pseudomorphic high-electron-mobility transistors （PHEMTs） are analyzed by a self-consistent solution to the Schrodinger-Poisson equations. The indium composition and thickness of the InGaAs channel are optimized according to the GEL position. The GEL position is not in direct proportion to 1/d^2 （d is the channel thickness） by considering the influence of electron distribution in the InGaAs channel. Indium composition 0.22 and channel thickness 9 nm are obtained by considering the mismatch between InGaAs and AlGaAs. Several PHEMT samples are grown according to the theoretical results and mobility 6300 cm^2 /V.s is achieved.

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,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, 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.

Catastrophe mechanism and disaster countermeasure for soft rock roadway surrounding rock in Meihe mine

The soft rock's heterogeneity and nonlinear mechanical behavior cause extremely difficult maintenance on the soft rock roadway. Aiming at the asymmetric deformation and destruction phenomenon appearing after excavating and supporting the 7101 air return way in Meihe mine, this paper comprehensively adopted a variety of methods to analyze the roadway surrounding rock deformation rule, obtaining the roadway surrounding rock stress and plastic zone distribution rule under no supporting condition and the roadway surrounding rock deformation features under original symmetric supporting condition.Furthermore, this paper revealed the catastrophe mechanism, and proposed the concept of ‘‘weak structure'' and the disaster countermeasure of ‘‘overall stabilizing the roadway and strengthening the support of weak structure''. The industrial test shows that the disaster control technology can realize the coordination deformation of the supporting structure and roadway surrounding rock, thus significantly controlling the deformation of roadway surrounding rock.