Fortsetzung der Erläuterungen zu den Anfangsgründen der Variationsrechnung

Ohne Zusammenfassung     

Synthesis of 2-pyrone-4-carboxaldehydes from acetylene dicarboxaldehyde monoacetal

Reaction of acetylene dicarboxaldehyde monoacetal with substituted Meldrum’s acid leads good yields in 2-pyranones-4-carboxaldehydes substituted in position 3.     

Ein allgemeiner Satz über die Integrirbarkeit von Functionen integrirbarer Functionen

Ohne ZusammenfassungAbgedruckt aus den Sitzungsberichten der math.-phys. Classe der k. b. Akadem. d. Wiss. zu München.     

Voltammetric determination of mesotrione at hanging mercury drop electrode

A study of the electrochemical reduction of the mesotrione pesticide on a hanging mercury drop electrode (HMDE) was performed as a basis for the development of a sensitive analytical method for natural samples. The electrochemical characteristics of herbicide mesotrione dissolved in a phosphate buffer (pH 7.0) have been determined by means of electrochemical techniques such as cyclic voltammetry (CV) and differential pulse voltammetry (DPV) over a wide range of pH from 2.0 to 10.0. The experimental parameters, such as electrolyte type and its pH, pulse amplitude, and scan rate were optimized. The method was applied to the determination of the pesticide in a spiked soil samples. Using this method, a linear calibration curve for mesotrione was obtained up to the 0.1 μM range in pH 7 phosphate buffer solution with a detection limit (S/N = 3) of 50 nM. The method can be applied successfully to the determination of mesotrione in soils. The text was submitted by the authors in English.     

氘代聚合物膜靶制备技术与性能研究

 氘代聚合物膜是快点火基础物理实验的一种重要靶型。通过氘代苯乙烯单体的本体自由基聚合反应制备氘代聚苯乙烯，并利用流延法和浇铸法制备出厚度从几十nm到数百μm的膜靶。溶剂挥发过程中的随机扰动对膜厚均匀性造成影响，采用清洁的基片和在涂沫基片或模具外加防护罩可以降低这种影响。采用PVA作脱膜剂有利于获得较薄的聚合物薄膜。DSC分析表明薄膜的玻璃化转变温度与热处理过程有关，缓慢退火有利于提高Ｔ-g和储能模量。     

GM(1,1)改进模型及其应用

根据 GM( 1 ,1 )灰色模型的指数特性 ,通过在区间上求积分给出了关于背景值的一个比较确切的计算公式 ,讨论了由此建立的 GM( 1 ,1 )改进模型的适用范围和预测精度 .结果表明改进模型比原 GM( 1 ,1 )模型适用性要强、模拟和预测精度要高 ,不仅适用于低增长序列、也适用于高增长序列 ,不仅适用于短期预测 ,同样也适用于中、长期预测     

On Improvements to the Analytic Center Cutting Plane Method

In this paper, we explore a weakness of a specific implementation of the analytic center cutting plane method applied to convex optimization problems, which may lead to weaker results than Kelley's cutting plane method. Improvements to the analytic center cutting plane method are suggested, and tested on some example problems.     

THE ACTION SPECTRUM FOR INDUCTION OF CHRONIC ACTINIC DERMATITIS IS SIMILAR TO THAT FOR SUNBURN INFLAMMATION

The action spectrum for induction of the abnormal cutaneous response at 24 h in the photosensitivity disorder chronic actinic dermatitis (CAD) was determined in 15 patients and found to be the same in shape as that for normal sunburn in fair-skinned individuals at 24 h, as determined for 47 control volunteers, although displaced in magnitude. This suggests that an endogenous chromophore(s), the same as or similar to that/those responsible for human sunburn, may be responsible for initiation of the abnormal reaction to irradiation in CAD, and that the putative antigen associated with the CAD reaction may be derived from that/those or associated molecules.     

Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes

Coordination of dinitrogen to Sellmann-type iron (II) complexes in a sulfur-dominated coordination sphere, which emulates the environment of iron centers in the FeMo-cofactor of nitrogenase, is analyzed with respect to spin states, spin barriers, and the effect of trans-ligands. Such detailed investigations became only recently feasible when the reliability of density functional methods, which are the only quantum chemical methods capable of describing large transition metal complexes, could significantly be improved for the calculation of energies for states of different spin. It is found that the actual binding energy of dinitrogen is of sufficient magnitude for a reasonably strong fixation of N₂ by Sellmann-type coordination compounds. However, potential fixation is determined by additional factors which reduce the binding energy. One factor is the change in spin state of the N₂-free metal fragment, which lowers the total energy and quenches the thermodynamic stabilization effect of the binding energy. In addition, the metal fragment rearranges and gains even more stabilization energy for the un-coordinated state. Apart from these thermodynamical effects, the existence of spin barriers, which must be overcome upon binding of dinitrogen, leads to kinetical effects, which cannot be neglected.     

Ab initio calculation of the NH(3sigma-)-NH(3sigma-) interaction potentials in the quintet, triplet, and singlet states

We present the ab initio potential-energy surfaces of the NH-NH complex that correlate with two NH molecules in their 3sigma- electronic ground state. Three distinct potential-energy surfaces, split by exchange interactions, correspond to the coupling of the S(A) = 1 and S(B) = 1 electronic spins of the monomers to dimer states with S = 0, 1, and 2. Exploratory calculations on the quintet (S = 2), triplet (S = 1), and singlet (S = 0) states and their exchange splittings were performed with the valence bond self-consistent-field method that explicitly accounts for the nonorthogonality of the orbitals on different monomers. The potential surface of the quintet state, which can be described by a single Slater determinant reference function, was calculated at the coupled cluster level with single and double excitations and noniterative treatment of the triples. The triplet and singlet states require multiconfiguration reference wave functions and the exchange splittings between the three potential surfaces were calculated with the complete active space self-consistent-field method supplemented with perturbative configuration interaction calculations of second and third orders. Full potential-energy surfaces were computed as a function of the four intermolecular Jacobi coordinates, with an aug-cc-pVTZ basis on the N and H atoms and bond functions at the midpoint of the intermolecular vector R. An analytical representation of these potentials was given by expanding their dependence on the molecular orientations in coupled spherical harmonics, and representing the dependence of the expansion coefficients on the intermolecular distance R by the reproducing kernel Hilbert space method. The quintet surface has a van der Waals minimum of depth D(e) = 675 cm(-1) at R(e) = 6.6a0 for a linear geometry with the two NH electric dipoles aligned. The singlet and triplet surfaces show similar, slightly deeper, van der Waals wells, but when R is decreased the weakly bound NH dimer with S = 0 and S = 1 converts into the chemically bound N2H2 diimide (also called diazene) molecule with only a small energy barrier to overcome.