Preferred Binding of Carboxylates by Chiral Urea Derivatives Containing α‐Phenylethyl Group

An efficient, simple protocol for the synthesis of a new family of chiral ureas 1 – 4 is described. The binding properties of 1 – 4 toward different anion (acetate, benzoate, fluoride, and chloride) have been studied by ¹H‐NMR titration and have been observed in the case of 4 is a selective receptor for acetate. The theoretical calculation M06/6‐311+G(d,p) helped us explain the binding properties observed. The most interesting observation is that this calculated structure is consistent with expected, based on the concept of allylic 1,3‐strain (A^1,3 strain). When chiral caboxylates were studied, urea 1 was the best in discriminating between enantiomers.     

大气湍流对轨道角动量态复用系统通信性能的影响

通过数值仿真,以多个相位屏模拟大气湍流,研究大气湍流对轨道角动量(Orbital Angular Momentum,OAM)态复用通信系统质量的影响.改变大气湍流折射率结构常量C2n和传输距离z,分析其对OAM态复用系统归一化接收功率、误码率等的作用.研究结果表明当大气湍流强度增加和传输距离增长时,复用系统归一化接收功率下降、误码率增加.当C2n增大到5×10-13 m-2/3时,系统归一化接收功率下降到0.2以下,误码率增大到0.3以上;当传输距离增大到10 000m,系统归一化接收功率下降到0.3以下,误码率增大到0.35以上.同时,对比不同方位角指数l取值的两个OAM态复用系统受大气湍流的影响,发现:l取值越接近的系统,受大气湍流影响越大.在等同光学信噪比下大气湍流导致OAM态复用系统误码率性能降低2至3个数量级.该研究对OAM态复用系统的实用化具有积极的参考作用.     

基于PN结传感器的数字式温度计实验研究

利用数字电压表单元模块、恒流源、AD620等设计测温实验电路,设计制作出0~100℃的数字温度计,它具有线性度高、热响应速度快、测温精度较高、重量轻、易制作、成本低等优点,可以测量固体、液体和气体的温度,具有广泛的用途。     

一种基于场景的红外图像非均匀性校正算法

提出了一种基于场景的红外图像非均匀性校正算法。该算法结合了两点定标校正算法和基于场景的改进的恒定统计算法,将两点校正算法的校正系数作为恒定统计算法的系数初值,并引入阈值进行运动状态检测,对运动场景和非运动场景分别进行系数更新。实验表明,该算法可以实现对红外图像非均匀性的校正,对于本文实验中的视频图像,在100帧时算法收敛,其收敛时间优于其他传统基于场景的非均匀性校正算法,并一定程度上抑制了"鬼影"现象。     

The electron affinity of Al13H cluster: high level ab initio study

Al₁₃H clusters have been considered candidates for cluster assembled materials. Here we have carried out benchmark calculations for the Al₁₃H cluster, both neutral and anionic, with the aim of verifying the nature of stationary points on the potential energy surface, studying dynamics of H atom and determining an adiabatic electron affinity. A range of correlated methods applied include second-order perturbation theory (MP2), spin-component-scaled MP2, coupled electron pair (CEPA) and coupled cluster singles and doubles with perturbative triple corrections (CCSD(T)). These methods are used in combination with the correlation consistent basis sets through aug-cc-pVTZ including extrapolation to the complete basis set (CBS) limit. Performance of several different flavours of density functional theory (DFT) such as generalised gradient approximation (GGA), hybrid GGA, meta-GGA and hybrid-meta-GGA is assessed with respect to the ab initio correlated reference data. The harmonic force constant analysis is systematically performed with the MP2 and DFT methods. The MP2 results show that for neutral Al₁₃H only the hollow structure is a potential energy minimum, with the bridged structure being a transition state for the H shift from the hollow site to the adjacent hollow site. The CCSD(T)/aug-cc-pVTZ (CCSD(T)/CBS) estimate of the energy barrier to this H shift is 2.6 (2.9) kcal/mol, implying that the H atom movement over the Al₁₃H cluster surface is facile. By contrast, the DFT force constant analysis results suggest additional terminal and bridged minima structures. For the anion Al₁₃H^?, exhibiting ‘stiffer’ potential energy surface compared to the neutral, the existence of the hollow and terminal isomers is consistent with the earlier photoelectron spectroscopy assignment. The adiabatic electron affinity of Al₁₃H is determined to be 2.00 and 1.95 eV (the latter including the ΔZPE correction) based on the CCSD(T) energies extrapolated to the CBS limit, whereas the respective CCSD(T)/CBS thermodynamic EA values are 2.79 and 2.80 eV.     

Anharmonic effect of the unimolecular dissociation of CH3COOH

Anharmonic and harmonic rate constants of the reactions have been calculated with the Rice–Ramsperger–Kassel–Marcus theory, and the anharmonic results are higher than the harmonic ones. The anharmonic effect and isotopic effect on the decomposition reactions have also been examined. The anharmonic effect in all the four reactions is obvious, especially at the high temperatures or energies. Relatively, the anharmonic effect on the reaction trans-acetic acid → TS2 radical is the least obvious among the four reactions. In the microcanonical system, the difference of the rate constants between the deuterated results and the non-deuterated results is not negligible; in other words, the isotopic effect is obvious in all the four reactions. Among these reactions, three of the deuterated results (d, d3 and d4) have a big difference.     

Nucleation kinetics,growth and hardness parameters of l-alanine alaninium picrate (LAAP) single crystals

Amino acids are considered to be the building blocks of proteins and are gaining importance due to their interesting optical behavior. l-alanine is an amino acid which dissolves in water and it can react with other acids to form new compounds. In this work, l-alanine is mixed with picric acid to prepare l-alanine alaninium picrate (LAAP) salt. Solubility and metastable zone width were measured for LAAP salt and induction period was measured at different supersaturation ratios. The critical nucleation parameters were evaluated based on the classical theory of homogeneous nucleation. Using the optimized nucleation parameters, single crystals of LAAP salt were grown by slow evaporation technique. XRD and FTIR studies were carried out to understand structural and molecular formation of the crystal. Microhardness measurements were performed on the grown LAAP crystal and various parameters such as work hardening constant, stiffness constant, yield strength, resistance pressure and corrected hardness were evaluated. Nonlinear optical behavior of the sample was analyzed.     

Growth,optical and dielectric studies of tyrosine-doped glycine

Single crystals of tyrosine-doped glycine (TRG) were successfully grown by slow evaporation technique at room temperature. Crystals of TRG were obtained in a period of 30 days. X-ray diffraction (XRD) analysis reveals that the crystal belongs to monoclinic system with non-centrosymmetric space group of p21. The presence of functional groups was estimated by Fourier transform infra-red (FTIR) analysis. The optical cut-off wavelength for this crystal was observed by UV–vis absorbance spectra. Electrical measurements (dielectric, AC conductivity) were carried out at temperatures 40, 80, and 120 °C. The results indicate that the values of dielectric constant and dielectric loss are less at higher frequencies.     

甘油对酪蛋白酸钠光谱性质的影响

酪蛋白酸钠(sodium caseinate, SC)所制的可食食品包装膜能有效延缓食品中水份的迁移和扩散以及阻止氧气的氧化等从而对食品起到很好地保鲜和保护作用, 由于酪蛋白亲水性较强, 使其所制膜阻水性和机械性能均较差, 甘油(glycerol, G)作为添加剂可以增强酪蛋白酸钠膜的韧性和阻水性, 为进一步阐明G和SC之间的作用方式及对酪蛋白酸钠结构产生的影响, 本实验利用荧光光谱、傅里叶红外光谱和紫外光谱特性对它们的作用方式进行了研究。结果表明: G的加入可以使SC的荧光强度降低, 由荧光强度变化速率和甘油的浓度的双对数回归曲线得出了G和SC的结合常数为1.127×103 L·mol-1和结合位点数为1.161, 得出G和SC分子之间结合方式为弱化学键;虽然添加G前后SC的红外光谱的吸收峰几乎相同, 但吸收强度存在较大差异, 说明SC二级结构受到了影响, 使得β折叠β-转角结构减少, α螺旋、无规则卷曲、结构显著增多, 以及分子间氢键加强;分析紫外光谱得出, G的加入没有改变SC肽键的结构, 而是与SC以非共价键的方式结合形成分子质量更大的聚合物并使吸收峰值强度下降。该研究从分子的角度揭示了G和SC分子间的作用方式。