HCN(HNC)与NH3, H2O和HF分子间相互作用的理论研究

在MP2/aug-cc-pVTZ水平上, 对HCN(HNC)与NH3, H2O和HF分子间可能存在的氢键型复合物进行了全自由度能量梯度优化, 通过在相同水平上的频率验证分析发现了稳定的分子间相互作用形式是HCN(HNC)作为质子供体或作为质子受体形成的复合物. 基组重叠误差对总相互作用能的影响均小于3.34 kJ/mol. 通过自然键轨道(NBO)分析, 研究了单体和复合物中的原子电荷和电荷转移对分子间相互作用的影响. 对称性匹配微扰理论(SAPT, Symmetry Adapted Perturbation Theory)能量分解结果表明, 在分子间相互作用中, 静电作用与诱导作用占主导地位, 而诱导作用与复合物的电荷转移之间具有良好的正相关性.     

Directional Analysis of the Chaotic Superlattice around the Equilibrium Point in the Phase Space

The recently proposed method of our research group named as directional Lyapunov exponents(DLEs) is presented. Then, DLEs are used to analyze the eigenstructure of the output phase space around the equilibrium points. Finally, the impacts of the superlattice parameter changes on the characteristics of the output chaotic signal are analyzed. The experimental results show that parameter changes of the superlattice will affect the eigenstructure around the equilibrium points in the output phase space, and DLEs are sensitive to these changes.     

Analysis of total nitrogen and total phosphorus in soil using laser-induced breakdown spectroscopy

Laser-induced breakdown spectroscopy(LIBS) is used to determine the total nitrogen(TN) and total phosphorus(TP) in soil.Quantitative determinations are conducted using the line intensity of the analyte element and element concentration.Calibration models are obtained using ten samples for TN and seven samples for TP.The rest samples are used to validate the results.Strong linear correlations are obtained from the determined TN and TP concentrations.LIBS is a powerful tool for analyzing soil samples to determine nutrient elements by selecting calibration and validation samples with similar matrix composition.     

化学学科“知识”、“思想”和“方法”三线合一的教学设计

化学学科教学的深层价值在于引领学生形成从化学的视角去认识物质世界和解决问题的思想方法.知识、思想和方法“三线合一”的教学设计,基于课程标准、教材及学生基础的分析,将知识的逻辑顺序和学科思想发展线索以及方法线索有机融合在一起,通过创设情境素材,设计驱动性问题,促进学生在积极的思维活动和认知参与中主动构建知识、形成学科思想和方法.     

强拟诣零clean环（英文）

环R中元素a称为强拟诣零clean元,若存在幂等元e∈R和拟幂零元q∈R使得eq=qe且a=e+q;称环R为强拟诣零clean环,如果R中每一个元素均是强拟诣零clean元.强拟诣零clean环介于强诣零clean环和强clean环之间,并且每一个强拟诣零clean元是强clean元.本文介绍了强拟诣零clean环的基本性质和结构,并研究了局部环R上广义矩阵环K_s(R)的强拟诣零clean性.     

Monolithic integration of an AlGaN/GaN metalinsulator field-effect transistor with an ultra-low voltage-drop diode for self-protection

In this paper,we present a monolithic integration of a self-protected AlGaN/GaN metal-insulator field-effect transistor(MISFET).An integrated field-controlled diode on the drain side of the AlGaN/GaN MISFET features a selfprotected function for a reverse bias.This diode takes advantage of the recessed-barrier enhancement-mode technique to realize an ultra-low voltage drop and a low turn-ON voltage.In the smart monolithic integration,this integrated diode can block a reverse bias(> 70 V/μm) and suppress the leakage current(< 5 × 10-11 A/mm).Compared with conventional monolithic integration,the numerical results show that the MISFET integrated with a field-controlled diode leads to a good performance for smart power integration.And the power loss is lower than 50% in conduction without forward current degeneration.     

超弹性石墨烯气凝胶的制备及其性能

以多胺小分子二乙烯三胺(DETA)为还原剂和结构增强剂,采用水热还原法,制备了具有三维交联网络结构的高弹性石墨烯气凝胶(GA)。通过X射线衍射仪(XRD)、四探针测试仪、扫描电子显微镜(SEM)、万能拉力机和吸附实验等手段对GA的微观结构和性能进行了表征和测试。研究了氧化石墨烯(GO)和DETA的质量浓度对GA性能的影响。结果表明:GA的密度和导电率随着GO和DETA的质量浓度变化而变化,压缩强度随着GO和DETA质量浓度的升高而增大。当GO的质量浓度为8mg/mL,GO与DETA的质量浓度之比为1 000∶7.5时,其最大压缩强度高达6.8 MPa。GA被压缩后,其形貌可基本完全回复,表现出较好的抗疲劳性能。GA对7种常见有机溶剂的吸附量为自身质量的41~83倍,其中对二氯甲烷的吸附量最大,达到了自身质量的83倍。     

(1R,4S,5S)-6-环己基-4-[(1R,2S,5R)-5-甲基-2-异丙基环己氧基]-3-氧杂-6-氮杂双环[3.1.0]-2-己酮的合成及结构表征

环已胺与差向异构体5-[(1R,2S,5R)-5-甲基-2-异丙基环己氧基]-3-溴-2(5H)-呋喃酮发生不对称Mi-chael加成-分子内亲核取代反应,并经柱层析分离,得到一对手性氮杂环丙烷-丁内酯衍生物,其中的标题化合物为首次得到的新手性化合物,产率17%,其结构经IR、1H NMR、13C NMR和HRMS进行了表征。     

Synthesis and Crystal Structure of （E）-2-phenyl-6,7dihydrobenzofuran-4（5H）-one O-cyanomethyl Oxime

A pair of E/Z-isomers of 2-phenyl-6,7-dihydrobenzofuran-4（5H）-one O-cyanomethyl oxime,C16H14N2O2,as potential drugs for treating peptic ulcer and other acid-related diseases have been synthesized and characterized by IR,MS and NMR spectra.Meanwhile,the crystal of IIIa was obtained and determined by X-ray single-crystal diffraction.Crystal data： monoclinic system,space group P21 /c,a = 8.423（8）,b = 19.596（16）,c = 8.770（8）,β = 107.750（12）°,V = 1379（2）3,Z = 4,F（000） = 560,Dc = 1.283 g/cm3,μ = 0.086 mm 1,R = 0.0681 and wR = 0.2029 for 14472 independent reflections（Rint = 0.0782） and 2428 observed ones（I 2σ（I））.     

香芹酮的选择性环氧化

选择性是有机化学的核心概念之一,也是有机化学研究的关键问题之一。本实验以左旋香芹酮为原料,利用其两个碳碳双键性质的不同,使用两种不同的氧化方式进行选择性环氧化;对香芹酮两个碳碳双键的环氧化体现出化学选择性,而对应的产物是否为异构体混合物则体现出立体选择性。整个实验使用的原料和试剂便宜易得,反应操作简单且后处理容易,产物收率较高,适合本科有机化学实验教学,可帮助学生加深对化学选择性和立体选择性的认识和理解。