锂锰尖晶石红外光谱的研究

本文对锂锰尖晶石的红外光谱进行了研究。由于锂锰尖晶石的晶体结构属于Fd3m空间群,锂离子占据四面体空隙(8a位置),锰离子占据八面体空隙(16d位置)。根据群论的知识,对锂锰尖晶石晶体中离子的振动方式与红外活性之间的内在关系进行了讨论。并列出了锂锰尖晶石的红外光谱实验数据。通过理论分析,我们推断:位于618.6和501.5cm~(-1)的红外吸收带分别来源于Mn(Ⅳ)-O和Mn(Ⅲ)-O键在晶体中的不对称伸缩振动(单元为Mn(Ⅳ)O_6和Mn(Ⅲ)O_6八面体),位于1124cm~(-1)的弱红外吸收带来源于Li-O键的不对称伸缩(单元为LiO_4四面体)。还有一些低于400cm~(-1)的可能吸收带在400～4000cm~(-1)范围内未能检测到。这一结论的可靠性通过锂锰尖晶石和掺杂的锂锰尖晶石的红外光谱实验数据得到证实。     

Foams and surface rheological properties of β-casein, gliadin and glycinin

Interfacial rheological properties and their suitability for foam production and stability of two vegetable proteins were studied and compared to β-casein. Proteins used ranged from flexible to rigid/globular in the order of β-casein, gliadin and soy glycinin. Experiments were performed at pH 6.7. Network forming properties were characterised by the surface dilational modulus (determined with the ring trough) and the critical falling film length (L_still) at which a stagnant protein film will break. Gliadin had the highest dilational modulus, followed by glycinin and β-casein, whereas glycinin formed the strongest film against fracture in the overflowing cylinder. The rate of decrease in the surface tension was studied at the air–water (Wilhelmy plate method) and the oil–water interface (bursting membrane) and the dynamic surface tension during compression and expansion in the caterpillar. Gliadin had the lowest equilibrium interfacial tensions and β-casein the lowest dynamic surface tension during expansion. Hardly any foam could be formed at a concentration of 0.1 g/l by shaking. At a concentration of 1.4 g/l most foam was formed by β-casein, followed by gliadin and glycinin. It seems that in the first place the rate of adsorption is important for foam formation. For the vegetable proteins, adsorption was slow. This resulted in lower foamability, especially for glycinin.     

自由电子激光振荡器的二维数值模拟

在柱二维坐标系中,用数值计算方法求解了摇摆器内电子模拟方程组、光场方程组和无源区(不含摇摆器区)经非自适应方法变换后的无源旁轴波动方程并设计了相应的程序R_2D。用该程序计算的数值结果表明,在有源条件下二维数值模拟结果与高斯光束近似下的数值模拟结果符合较好;取完全相同的计算条件R-2D程序与洛斯阿拉莫斯实验室(LANL)的FELEX程序的计算结果符合较好;初步认为LANL实验数据的物理图象合理,数值结果基本可信;最后给出北京自由电子激光器(BFEL)的一些物理数据。     

Theoretical study of cyclization of 2′-hydroxychalcone

The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The E_E, ΔH_f and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate.     

Contributions to the synthesis of some ferrocene-containing antibiotics

This Review discusses the synthesis and characterization by our Group of new antibiotics belonging to the class of penicillins, cephalosporins and rifamycins with ferrocenyl and 1, 1′-ferrocenilene residues in the molecule. As reactants for 6-aminopenicillanic acid (6-APA) and 7-aminocephalosporanic acid (7-ACA) the following were used: 1, 1-bis(chlorocarbonyl)ferrocene, ferrocenyl sulfochloride, 1, 1′-ferrocenylenedisulfochloride and thioglycolic acids S-modified with ferrocene. In the synthesis of rifamycins, the hydrazides of the thioglycolic acids, S-modified with ferrocene, were employed as nucleophilic agents. The synthesized intermediates were characterized by elemental analysis, TLC, IR, UV and ¹H NMR spectra. The characterization of new antibiotics was made by TLC, IR and UV spectral analysis. Biological activity was tested on Gram-negative and Gram-positive bacteria. Good activity is reported towards Gram-positive bacteria in the case of derivatives containing residues of thioglycolic acid S-modified with ferrocene, the antibacterial activity being similar to that of amoxicillin, carbenicillin and cephalothin. All compounds are inactive towards Gram-negative bacteria.     

Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

Electric fields of the anions, cations and neutral forms of 2-aminopurine and 6-thioguanine have been mapped. Certain important features of the maps are similar to those found earlier in the neutral and ionic forms of adenine and guanine. The computed electric field patterns satisfactorily explain reactive sites and biological activity of the molecules.     

Design of high-capacity,reversible polymeric adsorbents for acidic gases

Polyethyleneimine (PEIM) samples crosslinked by a commercial epoxy resin (Epon 828) were prepared, and their adsorption capacity for acidic gases was studied. The swelling and deswelling characteristics of the crosslinked samples were also examined as part of this program. Reactivation of these adsorbents could be carried out by heat, or by a combination of heat and treatment in dilute alkalies.     

Excess enthalpies of some 2-alkanone + 1-chloroalkane binary mixtures at 25 and 35°C

Excess molar enthalpies h^E at 25 and 35° C and atmospheric pressure, are reported for the binary mixtures formed by a 2-butanone and 2-pentanone with 1-chlorobutane, 1-chloropentane, 1-chlorohexane, or 1-chlorooctane. The h^E values for all the mixtures are positive, increasing as the 1-chloroalkane length increases and as the ketone length decreases. Excess molar enthalpies depend slightly on the temperature. The experimental values together with those from the literature were used to calculate the interaction parameters for the Dang-Tassios version of the UNIFAC model.Communicated at the Festsymposium celebrating Dr. Henry V. Kehiaian's 60^th birthday, Clermont-Ferrand, France, 17–18 May 1990.     

深紫外无机非线性光学晶体硼铍酸锶及其分子工程学探索方法

阐述了紫外无机非线性光学晶体分子工程学探索方法的基本特点，具体分析深紫外无机非线性光学晶体硼铍酸锶（ＳＢＢＯ）以氟硼铍酸钾（ＫＢＢＦ）为主要参考晶体的分子设计方法，随后根据晶体结构研究、单晶培养、和非线性光学性能测定等实验结果讨论ＳＢＢＯ作为新型深紫外无机晶体的主要优点，即它既具有更短的紫外吸收边（接近１５５ｎｍ）和较大的非线性光学系数（ｄ２２（ＳＢＢＯ）＝０６×ｄ２２（ＢＢＯ）＝１３８ｐｍ／Ｖ），同时晶体无明显层状习性，并肯有良好的化学稳定性和机械性能