乙基苯胺的转动光谱及分子结构

本文使用傅里叶变换微波谱仪研究了乙基苯胺类物质(邻乙基苯胺,间乙基苯胺,对乙基苯胺)的分子结构. 由于此类分子含氮原子(I¹⁴N=1),因此跃迁谱线中都呈现出核四级裂分. 通过比较实验测定得到的分子结构,可总结苯胺环上不同位置乙基的取代对氨基及分子整体结构的影响.     

<Emphasis Type="Italic">C</Emphasis><Superscript>1</Superscript>-Classification of Gapped Parent Hamiltonians of Quantum Spin Chains

We consider the C ¹-classification of gapped Hamiltonians introduced in Fannes et al. (Commun Math Phys 144:443–490, 1992) and Nachtergaele (Commun Math Phys 175:565–606, 1996) as parent Hamiltonians of translation invariant finitely correlated states. Within this family, we show that the number of edge modes, which is equal at the left and right edge, is the complete invariant. The construction proves that translation invariance of the ‘bulk’ ground state does not need to be broken to establish C ¹-equivalence, namely that the spin chain does not need to be blocked.     

Multiscale damage analyis for steel structures

An approach to model the deterioration of steel structures is presented by transferring the results of a continuum damage mechanics analysis to an extended beam model which can account for the loss of structural integrity. Damage starts at the microscopic level by the initiation, growth and coalescence of voids with decreasing material resistance followed by the formation of microcracks at the mesoscale. Nevertheless, the material behavior can be sufficiently modelled on a phenomenological basis taking into account viscoplasticity, hardening effects and damage evolution. The associated model parameters are identified with the help of an evolutionary algorithm adapting numerical to experimental results. Using the finite element method a nonlocal formulation of the damage variable is required to obtain mesh-independent results by structural analysis. The maximum element size is limited by the small magnitude of the internal length. Therefore, numerical analyses of large scale 3D steel structures are computationally expensive. To reduce the effort a beam element is proposed to account for the plastic hinges and the loss of resistance in the course of damage evolution. The corresponding relationship of bending moment and curvature bases on the continuum damage mechanics model. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

An Improved Procedure for the Synthesis of Prostaglandin Analogues

Hydrozirconation-iodination of a terminal acetylene followed by lithium-iodide exchange and finally dilithio cyanocuprate mediated conjugate addition to an appropriate cyclopentenone is reported as an efficient method for the synthesis of prostaglandin analogues.     

A surface oriented solid formulation based on a hybrid Galerkin-collocation method

The contribution is concerned with a numerical method to analyze the mechanical behavior of 3D solids. The method employs directly the geometry defined by the boundary representation modeling technique, which is frequently used in CAD to define solids. It combines the benefits of the isogeometric analysis methodology with the scaled boundary finite element method. In the present approach, only the boundary surfaces of the solid are discretized. No tensor-product structure of three-dimensional objects is exploited to parametrize the physical domain. The weak form is applied only on the boundary surfaces. The governing partial differential equations of elasticity are transformed to an ordinary differential equation (ODE) of Euler type. The isogeometric Galerkin approach is employed to approximate the displacement response at the boundary surfaces. It exploits the two-dimensional NURBS objects to parametrize the boundary surfaces. To solve the Euler type ODE, the NURBS based collocation approach is applied. The accuracy of the method is validated against the analytical solutions. The presented method is able to analyze solids, which are bounded by an arbitrary number of surfaces. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Methane dissociation on Ni(111): the role of lattice reconstruction

The effects of lattice motion and reconstruction on the dissociation of methane on Ni(111) are explored, using both electronic structure theory and quantum dynamical calculations. We show that during the reaction, the Ni lattice reconstructs, effectively lowering the barrier to reaction, in contrast with earlier models of this process.     

Soluble Congeners of Prior Insoluble Shape-Persistent Imine Cages

One of the most applied reaction types to synthesize shape-persistent organic cage compounds is the imine condensation reaction and it is assumed that the formed cages are thermodynamically controlled products due to the reversibility of the imine condensation. However, most of the synthesized imine cages reported are formed as precipitate from the reaction mixture and therefore rather may be kinetically controlled products. There are even examples in literature, where resulting cages are not soluble at all in common organic solvents to characterize or study their formation by NMR spectroscopy in solution. Here, a triptycene triamine containing three solubilizing n-hexyloxy chains has been used to synthesize soluble congeners of prior insoluble cages. This allowed us to study the formation as well as the reversibility of cage formation in solution by investigating exchange of building blocks between the cages and deuterated derivatives thereof.