Zwitterionic amino acids as precursors for nonmetal cation pentaborate salts

Nonmetal cation (NMC) pentaborate structures were synthesized using the amino acid molecules as cations precursors. Chemical composition analysis, infrared spectroscopy, mass analysis, boron nuclear magnetic resonance, and thermal gravimetric analysis (TGA/DTA) methods were used for structural characterization. The hydrogen storage efficiency of molecules was also determined experimentally. The recorded infrared spectra support the structural similarities of the molecules. Stretchings of pentaborate rings and characteristic peaks of amino acids were detected in infrared spectra. When the thermal analysis curves were recorded, it was found that the structures showed similar decomposition steps. Due to the result of thermal decay, glassy boron oxide (B₂O₃) formation was observed as the final decomposition products of all molecules. Peaks associated with boric acid, triborate, and pentaborate were observed in the ¹¹B spectra of these salts. Powder X-ray diffraction spectroscopy supports the presence of BO₃ and BO₄⁻ groups regarding the presence of pentaborate rings. It also indicates the high crystallinity of the structures. The molecular cavities detected by brunauer–emmett–teller analysis were found to be 3.586, 1.922, 1.673, and 1.923 g/cm³. Low-molecular cavities can be attributed to the high hydrogen-bonding capacity of the structures. The hydrogen capture efficiency of the pentaborate salts was found to be in the range of 0.039-0.     

化学计量学二阶校正方法结合高效液相色谱用于蜂蜜中10种酚酸类物质的快速定量分析

利用化学计量学二阶校正方法结合高效液相色谱对枣花蜜中10种酚酸类物质的快速定量分析进行了研究。首先通过验证样本研究了所建立模型的准确性。结果显示：10种酚酸类物质的线性相关系数（R）为0.9982~0.9999,平均回收率为97.6%~101.1%,说明所建立的模型稳定可靠。其次,通过模拟蜂蜜试验,确定了固相萃取柱的种类及操作条件（HLB柱,酸化水淋洗,甲醇洗脱）。最后,利用模拟蜂蜜得到的最优条件结合化学计量学二阶校正方法,测定了枣花蜜中10种酚酸类物质的含量,并测得其加标回收率为62.1%~93.8%,考虑到目标分析物的种类较多,且蜂蜜基质极为复杂,该结果基本满足要求。另外,还利用统计与品质因子验证了试验方法的可靠性,结果令人满意。该方法具有简单、快速等优点,可用于复杂基质中多种目标分析物的同时定量分析。     

基于改进U-Net++的CT影像肺结节分割算法

卷积神经网络的语义分割模型未有效利用特征权重信息,导致在医学图像复杂场景中分割边界出现欠分割现象.针对该问题,基于融合自适应加权聚合策略提出一种改进的U-Net++网络,并将其应用于电子计算机断层扫描影像肺结节分割.该模型首先在卷积神经网络中提取出不同深度特征语义级别的信息,再结合权重聚合模块,自适应地学习各层特征的权...     

大麻中3种酚类成分测定专用固相萃取柱的设计与应用

大麻中的主要成分大麻二酚(CBD)、大麻酚(CBN)和 Δ9-四氢大麻酚(Δ9-THC)的含量决定了其性质和应用.在液相色谱分析中,由于大麻提取液中含有较多杂质,需要净化.该文基于大麻中CBD、CBN和 Δ9-THC的结构特征及样品基质组成,根据中性氧化铝、硅酸镁和石墨化炭黑的不同表面特征,考察了这3种吸附剂对大麻提取...     

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.     

Synthesis,characterization, and application of silver nanoparticle‐thiophenol nanocomposite film on the glassy carbon surface

In this study, 4‐thiophenol modified glassy carbon electrode was prepared by the reduction of 4‐diazothiophenol tetrafluoroborate salt. Silver nanoparticles were attached to the thiophenol modified surface to prepare a thiophenol‐silver nanoparticle composite film. 4‐Aminothiopenol molecules were deposited by self‐assembling technique to form multi‐layered nanofilms of TP/SNP/PhNH₂ on glassy carbon substrate. These surfaces were characterized by cyclic voltammetry, electrochemical impedance spectroscopy, X‐ray photoelectron spectroscopy, reflectance‐absorption infrared spectroscopy, and ellipsometry at each multilayer film growth process. Atomic force microscopic images of GC/TP/SNP/PhNH₂ surfaces were also acquired. The characterization methods show that the amine group containing surface permits the subsequent modification by a variety of coupling reactions for the immobilization of more complex systems. An application of the electrode modification for the determination of uric acid with a significantly lower detection limit is described. Copyright © 2013 John Wiley & Sons, Ltd.     

An experimental and theoretical approach to the molecular structure of 3‐{[4‐(3‐Methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐hydrazono}‐1,3‐dihydro‐ indol‐2‐one

The title molecule, 3‐{[4‐(3‐methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐hydrazono}‐1,3‐dihydro‐indol‐2‐one (C₂₂H₂₀N₄O₁S₁), was prepared and characterized by ¹H NMR, ¹³C NMR, IR, UV–visible, and single‐crystal X‐ray diffraction. The compound crystallizes in the monoclinic space group P21 with a = 8.3401(5), b = 5.6976(3), c = 20.8155(14) Å, and β = 95.144(5)°. Molecular geometry from X‐ray experiment and vibrational frequencies of the title compound in the ground state has been calculated using the Hartree–Fock with 6‐31G(d, p) and density functional method (B3LYP) with 6‐31G(d, p) and 6‐311G(d, p) basis sets, and compared with the experimental data. The calculated results show that optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies values show good agreement with experimental data. Density functional theory calculations of the title compound and thermodynamic properties were performed at B3LYP/6‐31G(d, p) level of theory. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

PDMS改性环氧树脂/Sm2O3复合涂层的近红外光谱及疏水性研究

以聚二甲基硅氧烷(PDMS)改性环氧树脂(HYSZ)为粘合剂,Sm₂O₃为功能颜料,纳米SiO₂为微纳结构改性剂,制备得到了一种同时具有良好疏水性能和附着力的近红外吸收涂层。系统分析了PDMS和HYSZ质量比、邻苯二甲酸二辛酯(DOP)添加量、总填料添加量、 Sm₂O₃和纳米SiO₂质量比对涂层性能的影响。结果表明：PDMS改性可明显降低涂层的表面能,从而使涂层的疏水性得到明显增强。利用DOP强化涂层韧性和微观搭桥作用可增强涂层整体性,从而可明显提高涂层的附着力和近红外吸收性能。涂层的表面粗糙度可随总填料添加量的增加而明显升高,进而可使涂层表现出更优的疏水性能。当涂层中PDMS和HYSZ质量比、 DOP添加量、总填料添加量、 Sm₂O₃和纳米SiO₂质量比分别为1∶9, 20%, 50%和5.5∶4.5时,涂层同时具有良好的近红外低反射率(59.1%)、疏水性能(水接触角为137°)及附着力...     

水热法合成蓝宝石的化学成分及光谱学表征

蓝宝石作为五大名贵宝石之一,经济价值极高,其中“皇家蓝”、“矢车菊蓝”最为昂贵。而水热法可合成出颜色与“皇家蓝”色极为相似的蓝宝石,且合成出的晶体较大,可通过切磨加工获得内部纯净的样品,仅凭外观及常规方法难以鉴别。选取了7颗水热法合成蓝色蓝宝石为实验对象,采用LA-ICP-MS、拉曼光谱仪、红外光谱仪、紫外-可见分光光度计和三维荧光光谱仪,对其化学成分、谱学特征进行研究,并与外观极为相似的天然蓝宝石、焰熔法合成蓝宝石进行对比分析。分析表明,水热法合成蓝宝石总体成分较为单一,而天然蓝宝石则含有丰富的微量元素。三种样品拉曼光谱均呈现典型的刚玉振动模式,显示A_1g和E_g振动模的拉曼峰。在红外光谱的指纹区,三种样品的吸收峰均无明显差别,与拉曼光谱的结果耦合。但在官能团区3 000～4 000 cm^-1波数范围,水热法合成蓝宝石存在由含水矿物包裹体产生的羟基振动峰,而天然蓝宝石和焰熔法合成蓝宝石未显示此特征。紫外-可见光谱表明三种样品均为Fe²⁺-Ti⁴⁺对致色,但水热法与焰熔法合成蓝宝...     

Fully rotationally resolved ZEKE photoelectron spectroscopy of C6H6 and C6D6: photoionization dynamics and geometry of the benzene cation

A comprehensive set of spectra for the benzene cation and the perdeuterated benzene cation has been recorded with full rotational resolution using zero kinetic energy photoelectron spectroscopy (ZEKE) at high resolution (up to 0.2 cm^?1), using a slow-rising extraction pulse. With different rovibronic levels in the S₁ 6^l state as intermediate resonance, the rotational transitions to the vibronic ground state of the cation have been recorded using two-colour, two-photon resonance enhanced multiphoton ionization. A simple spectator model has been employed to simulate the intensities of the ZEKE transitions. By fitting the simulations to the recorded spectra, improved values for the rotational constants and the Coriolis coupling parameters of benzene and perdeuterated benzene have been obtained. The CC and CH bond lengths of the cation have been deduced. The spectator model is shown to be reliable despite the fact that no specific allowance is made for the effect of final state interactions on the signal intensity.