Synthesis and Crystal Structure of a Novel Organic Adduct Nonlinear Optical Material: 3,5-Dinitrobenzonic Acid·ethanolamine (3,5-DNBEA)

The title compound (C2H7NO·C7H4N2O6) has been obtained by the reaction of etha- nolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystal- lizes in orthorhombic, space group P212121 with a = 6.048(2), b = 9.146(3), c = 21.955(7)(A), C9H11N3O7, Mr = 273.21, Z = 4, V = 1214.3(7)(A)3, Dc = 1.494 g/cm3, F(000) = 568, μ(MoKα) = 0.131 mm-1, R1 = 0.0338 and wR2 = 0.0497. The new organic adduct is composed of one ethanolamine and one 3,5-dinitrobenzoic acid, which are linked up by O-H…O and N-H…O types of hydrogen bonds to form a nine-membered ring and an eleven-membered ring, extending into a one-dimensional network structure.     

双氯芬酸钠与牛血清白蛋白结合反应的特征

在模拟人体生理条件下,采用荧光光谱和紫外 可见吸收光谱法研究了双氯芬酸钠与牛血清白蛋白的结合反应.实验结果显示,双氯芬酸钠对牛血清白蛋白有较强的荧光猝灭作用,该猝灭过程主要为静态荧光猝灭过程;二者结合常数KLB=2.167×105mol·L-1;二者的结合位置距212位色氨酸2.13nm;同时,由结合反应的热力学参数得出二者作用力主要是氢键或VanderWall's力.     

作业成本法数学模型的创新

随着企业产品价格竞争愈演愈烈，成本的合理分配、计算日显重要，但在间接费用的分摊上，传统成本会计对成本信息反映失真的局限性日益显露，会计理论界和实务界开始寻求一种新的准确的成本计算方法，作业成本法应运而生。本将由作业成本法基本原理推导出其数学模型，并将对其数学模型进一步改进，建立比较数学模型。使作业成本法向实际应用更进一步。     

BP神经网络在上海住宅市场需求预测中的应用

人工神经网络是近期发展最快的人工智能领域研究成果之一 ,本文在介绍 BP神经网络的有关原理的基础上 ,建立了一个上海住宅市场的 BP神经网络模型 ,并通过该模型对上海住宅市场的需求进行了预测和分析 .分析结果表明人工神经网络方法在住宅市场需求预测中的应用是可行的并且是有效的 .     

Yellow‐light‐emitting cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative: Its synthesis and optical properties

A soluble cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative ( 9 ) was synthesized and characterized. Comparison between 9 and its model compound ( 10 ) showed that the chromophore in 9 remained to be well defined as a result of a π‐conjugation interruption at adjacent m‐phenylene units. The attachment of a cyano substituent only at the β position of the vinylene allowed the maximum electronic impact of the cyano group on the optical properties of the poly(p‐phenylene vinylene) material. At a low temperature (?108 or ?198 °C), the vibronic structures of 9 and 10 were partially resolved. The absorption and emission spectra of a film of 9 were less temperature‐dependent than those of a film of 10 , indicating that the former had a lower tendency to aggregate. A light‐emitting diode (LED) based on 9 emitted yellow light (λ_max ≈ 578 nm) with an external quantum efficiency of 0.03%. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3149–3158, 2003     

电致发光色纯性增强的硅基有机微腔

报道了硅基有机微腔的电致发光（EL）.该微腔由上半透明金属膜、中心有源多层膜和多孔硅分布Bragg反射镜（PS DBR）组成.半透明金属膜由Ag（２０nm）构成，充当发光器件的负电极和微腔的上反射镜.有源多层膜由Al (1 nm) / LiF(05 nm) /Alq3/Alq3:DCJTB/NPB/CuPc/ITO/SiO2组成，其中的Al/LiF为电子注入层，ITO为正电极，SiO2为使正、负电极电隔离的介质层.该PS DBR是采用设备简单、成本低廉且非常省时的电化学腐蚀法用单晶Si来制备的；该PS 关键词： 电化学腐蚀 电致发光 窄峰发射 硅基有机微腔     

线性均衡约束最优化的一个广义投影强次可行方向法

本文讨论带线性均衡约束最优化问题,首先利用摄动技术和一个互补函数将问题等价转化为一般约束最优化问题,然后结合广义投影技术和强次可行方向法思想,建立了问题的一个新算法.算法在迭代过程中保证搜索方向不为零,从而使得每次迭代只需计算一次广义投影.在适当的条件下,证明了算法的全局收敛性,并对算法进行了初步的数值试验.     

Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies

Two quantities η_rel and are applied to study the nonideal acetone–water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the 's of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data and find good agreement of concentration dependence, which exhibits the cooperation effect.     

Synthesis and structural characterization of novel,fluorinated poly(phthalazinone ether)s containing perfluorophenylene moieties

The synthesis and structural characterization of a series of novel, fluorinated poly(phthalazinone ether)s containing perfluorophenylene moieties are described. The monomers, 4‐(4′‐hydroxyaryl)phthalazin‐1(2H)‐ones ( 2a – 2d ), were conveniently and efficiently synthesized from phenols and phthalic anhydride in two steps via 2‐(4′‐hydroxybenzoyl)benzoic acids, which were first obtained by the Friedel–Crafts reaction in good yields and with high stereoselectivity and were then converted into 2a – 2d by fusion with hydrazine. All the polymers were prepared by nucleophilic aromatic substitution (S_NAr) polycondensation between the compounds perfluorobiphenyl and 4‐(4′‐hydroxyaryl)phthalazin‐1(2H)‐ones ( 2a ‐ 2d ). The resulting fluorinated polymers were readily soluble in common organic solvents (e.g., CHCl₃, tetrahydrofuran, dimethylformamide, dimethyl sulfoxide, N‐methylpyrrolidone, etc.) at room temperature. Their weight‐average molecular weights and the polydispersities ranged from (7.96–18.25) × 10³ to 1.31–2.71, respectively. Their glass‐transition temperatures varied from 213 to 263 °C. They were all stable up to 390 °C both in air and in argon. The 5% weight‐loss temperatures of these polymers in air and argon ranged from 393–487 to 437–509 °C, respectively. Wide‐angle X‐ray diffraction studies indicated they were all amorphous and could be attributed to the presence of kink nonplanar moiety, phenyl phthalazinone along the polymer backbone. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 925–932, 2004     

Atom transfer radical polymerization of methyl methacrylate by copper(I)‐pyridine‐2‐carboximidate catalysts

Pyridine‐2‐carboximidates [methyl ( 1a ), ethyl ( 1b ), isopropyl ( 1c ), cyclopentyl ( 1d ), cyclohexyl ( 1e ), n‐octyl ( 1f ), and benzyl ( 1g )] were prepared from the reaction of 2‐cyanopyridine with the corresponding alcohols. Cyclopentyl‐substituted 1d was found to be a highly effective ligand for copper‐catalyzed atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA). For example, the observed rate constant for a CuBr/ 1d catalytic system was found to be nearly twice as high as the cyclohexyl‐substituted CuBr/ 1e catalytic system [k_obs = (1.19 vs 0.56) × 10^?4 s^?1). The effects of the solvents, temperature, catalyst/initiator, and solvent/monomer ratio on the ATRP of MMA were studied systematically for the CuBr/ 1d catalytic system. The optimum condition for the ATRP of MMA was found to be a 1:2:1:400 [CuBr]_o/[ 1d ]_o/[ethyl 2‐bromoisobutyrate]_o/[MMA]_o ratio at 60 °C in veratrole solution, which yielded well‐defined poly(MMA) with a narrow molecular weight distribution of 1.14. The catalytically active copper complex 2d was isolated from the reaction of CuBr with 1d . Narrow molecular weight distributions as low as 1.06 were achieved for the CuBr/ 1d catalytic system by employing 10% of the deactivator CuBr₂. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 2747–2755, 2004