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181.
A comparative alcoholysis study of N-silylated derivatives of simple heterocyclic carboxamides (lactams, imides, ureas) is presented. The second-order rate constant values span a range as wide as three orders of magnitude. On the basis of DFT calculations, a good correlation between reactivity and the Si?O distance was found within each family of compounds. The viability of two different reaction pathways was evaluated using a detailed computational mechanistic study of the methanolysis of cyclic urea homologues. Peculiarities in the single-crystal X-ray diffraction structures of the trimethylsilyl and trimethylsiloxy phthalimides are also discussed. 相似文献
182.
Dr. Ritesh Haldar Kamal Batra Stefan Michael Marschner Dr. Agnieszka B. Kuc Dr. Stefan Zahn Prof. Dr. Roland A. Fischer Prof. Dr. Stefan Bräse Prof. Dr. Thomas Heine Prof. Dr. Christof Wöll 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(33):7847-7851
In organic photovoltaics, porphyrins (PPs) are among the most promising compounds owing to their large absorption cross-section, wide spectral range, and stability. Nevertheless, a precise adjustment of absorption band positions to reach a full coverage of the so-called green gap has not been achieved yet. We demonstrate that a tuning of the PP Q- and Soret bands can be carried out by using a computational approach for which substitution patterns are optimized in silico. The most promising candidate structures were then synthesized. The experimental UV/Vis data for the solvated compounds were in excellent agreement with the theoretical predictions. By attaching further functionalities, which allow the use of PP chromophores as linkers for the assembly of metal-organic frameworks (MOFs), we were able to exploit packing effects resulting in pronounced redshifts, which allowed further optimization of the photophysical properties of PP assemblies. Finally, we use a layer-by-layer method to assemble the PP linkers into surface-mounted MOFs (SURMOFs), thus obtaining high optical quality, homogeneous and crystalline multilayer films. Experimental results are in full accord with the calculations, demonstrating the huge potential of computational screening methods in tailoring MOF and SURMOF photophysical properties. 相似文献
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Pradip Ghosh Roland Schoch Matthias Bauer Axel Jacobi von Wangelin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2022,134(1):e202110821
Metal-catalyzed C?H activations are environmentally and economically attractive synthetic strategies for the construction of functional molecules as they obviate the need for pre-functionalized substrates and minimize waste generation. Great challenges reside in the control of selectivities, the utilization of unbiased hydrocarbons, and the operation of atom-economical dehydrocoupling mechanisms. An especially mild borylation of benzylic CH bonds was developed with the ligand-free pre-catalyst Co[N(SiMe3)2]2 and the bench-stable and inexpensive borylation reagent B2pin2 that produces H2 as the only by-product. A full set of kinetic, spectroscopic, and preparative mechanistic studies are indicative of a tandem catalysis mechanism of CH-borylation and dehydrocoupling via molecular CoI catalysts. 相似文献
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Gerhard Gompper Clemens Bechinger Stephan Herminghaus Rolf Isele-Holder U. Benjamin Kaupp Hartmut Löwen Holger Stark Roland G. Winkler 《The European physical journal. Special topics》2016,225(11-12):2061-2064
Locomotion of autonomous microswimmers is a fascinating field at the cutting edge of science. It combines the biophysics of self-propulsion via motor proteins, artificial propulsion mechanisms, swimming strategies at low Reynolds numbers, the hydrodynamic interaction of swimmers, and the collective motion and synchronisation of large numbers of agents. The articles of this Special Issue are based on the lecture notes of an international summer school, which was organized by the DFG Priority Programme 1726 “Microswimmers – From Single Particle Motion to Collective Behaviour” in the fall of 2015. The minireviews provide a broad overview of the field, covering both elementary and advanced material, as well as selected areas from current research. 相似文献
189.
Russell Johnson Yuri Latushkin Roland Schnaubelt 《Journal of Dynamics and Differential Equations》2014,26(2):243-266
We prove the reduction principle and study other attractivity properties of the center and center-unstable manifolds in the vicinity of a steady-state solution for quasilinear systems of parabolic partial differential equations with fully nonlinear boundary conditions on bounded or exterior domains. 相似文献
190.
Roland Mayer 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1-3):277-296
Abstract The many products got by reactions of amines with sulfur halides are discussed. Special attention is given to the intermediate thionitroso compounds, the N-thiosulfinylamines and the persistent radicals 1,2,3-dithiazolyles. New results about the course of the HERZ reaction are described. 相似文献