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161.
162.
A Supramolecular Chiral Auxiliary Approach: “Remote Control” of Stereochemistry at a Hierarchically Assembled Dimeric Helicate 下载免费PDF全文
David Van Craen Prof. Dr. Markus Albrecht Prof. Dr. Gerhard Raabe Fangfang Pan Prof. Dr. Kari Rissanen 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(10):3255-3258
Dimeric hierarchically‐assembled titanium(IV) helicates are in solvent‐dependent equilibrium with the corresponding monomers. Statistically formed mixtures of such complexes bearing chiral stereocontrolling ligands and achiral diene‐substituted ligands show high diastereoselectivity and reasonable enantioselectivity in the Diels–Alder reaction with maleimides if the reaction proceeds with the dimer but not with the monomer. Thus, solvent dependent switching between the monomer and dimer enables on/off switching of the enantioselectivity. 相似文献
163.
The new adduct W4Br10 · 2SbBr3 and the new binary compound W4Br10 were obtained as products in a reaction cascade in which WBr6 was reacted with elemental antimony at successively increased temperatures. The crystal structures of both compounds were refined from X‐ray powder diffraction data and their electronic structures were analyzed by MO calculations. The cluster compounds W4Br10 · 2SbBr3 and W4Br10 appear as intermediates in the solid state nucleation of W6Br12. The overall reaction cascade involves tungsten clusters having tetrahedral (W4), square pyramidal (W5) and finally octahedral (W6) cluster cores. 相似文献
164.
Thomas Weymuth Moritz P. Haag Karin Kiewisch Sandra Luber Stephan Schenk Christoph R. Jacob Carmen Herrmann Johannes Neugebauer Markus Reiher 《Journal of computational chemistry》2012,33(27):2186-2198
We present the software package MO VI PAC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. MO VI PAC unites the latest versions of the programs SNF and AKIRA alongside with a range of helpful add‐ons to analyze and interpret the data obtained in the calculations. With its efficient parallelization and meta‐program design, MO VI PAC focuses in particular on the calculation of vibrational spectra of very large molecules containing on the order of a hundred atoms. For this purpose, it also offers different subsystem approaches such as Mode‐ and Intensity‐Tracking to selectively calculate specific features of the full spectrum. Furthermore, an approximation to the entire spectrum can be obtained using the Cartesian Tensor Transfer Method. We illustrate these capabilities using the example of a large π‐helix consisting of 20 (S)‐alanine residues. In particular, we investigate the ROA spectrum of this structure and compare it to the spectra of α‐ and 310‐helical analogs. © 2012 Wiley Periodicals, Inc. 相似文献
165.
Generation of an N→B Ladder‐type Structure by Regioselective Hydroboration of an Alkenyl‐Functionalized Quaterpyridine 下载免费PDF全文
Markus Grandl Dr. Yu Sun Dr. Frank Pammer 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(12):3976-3980
An unusual reactivity of 2‐(1‐alkenyl)‐pyridines towards hydroboration with 9H‐borabicyclo[3.3.1]nonane (9H‐BBN) has been employed to selectively introduce two borane groups into a conjugated quaterpyridine. Quantitative conversion of the substrate was observed with exclusive regioselectivity. A molecular structure that allows intramolecular N→B coordination was generated. The effect of the ladder formation on the molecular structure and the electronic properties of the conjugated system have been investigated. The synthetic strategy demonstrated herein offers a facile access to N→B ladder‐type structures from readily available substrates, and allows to simultaneously introduce several boron centers under mild conditions. 相似文献
166.
167.
Stefanie K. Fehler Gerald Pratsch Walter Huber Alain Gast Remo Hochstrasser Michael Hennig Markus R. Heinrich 《Tetrahedron letters》2012,53(17):2189-2194
3-Aryltyramines were prepared in one single step from tyramine and various arenediazonium salts by radical arylation. Binding as well as enzyme inhibition data of the 14 compounds do not prove true interaction with BACE-1. In contrast, with BACE-2 inhibition and binding could be confirmed indicating that 3-aryltyramines are potential starting points for a drug discovery effort. 相似文献
168.
169.
Jinghu Liang Antonio Bolea Albero Jendrik Füller Christel Müller-Goymann Markus Böl 《PAMM》2016,16(1):95-96
Wound healing in epidermis is a complex physiological process in which new cells are created to repair the damaged tissue. The timing of cell division and growth mechanisms in wound healing are influenced by biological, mechanical and medical factors. In this work we aim to provide a numerical model based on the observations realised in in-vitro experiments for the understanding of wound healing. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
170.
Ramona Hoffmann Bertram Taetz Markus Miezal Gabriele Bleser Sigrid Leyendecker 《PAMM》2016,16(1):89-90
This work investigates the combination of optical motion capturing data with optimal control simulations of human motion, which can be important in a wide range of applications in the professional as well as the private sector, ranging from health and ergonomics over human-machine-interaction to sports and games [1–3]. There are methodically very different approaches to include optical measurement data in the simulation of human motion, see e.g. [4–6]. Two different approaches to combine data and simulation are investigated in this work. Either we use a soft constraints approach, where the difference of simulated and measured marker positions is part of the objective function (1), or we formulate an hard constraints approach with nonlinear constraints that set an upper bound on this difference (2), while the objective function is purely physiologically motivated. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献