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Nonlinear Dynamics - Based on bifurcation theory, nonlinear frequency response analysis is a recent development in the field of flight dynamics studies. Here, we consider how this method can be... 相似文献
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Nonlinear Dynamics - Estimation of the degree of stability and the bounds of solutions to nonautonomous nonlinear systems present major concerns in numerous applied problems. Yet, current... 相似文献
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Gabrielle A. Leith Allison M. Rice Brandon J. Yarbrough Anna A. Berseneva Richard T. Ly Charles N. Buck III Dr. Denis Chusov Amy J. Brandt Prof. Dr. Donna A. Chen Benjamin W. Lamm Prof. Dr. Morgan Stefik Kenneth S. Stephenson Dr. Mark D. Smith Prof. Dr. Aaron K. Vannucci Dr. Perry J. Pellechia Prof. Dr. Sophya Garashchuk Prof. Dr. Natalia B. Shustova 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(15):6056-6062
The effect of donor (D)–acceptor (A) alignment on the materials electronic structure was probed for the first time using novel purely organic porous crystalline materials with covalently bound two- and three-dimensional acceptors. The first studies towards estimation of charge transfer rates as a function of acceptor stacking are in line with the experimentally observed drastic, eight-fold conductivity enhancement. The first evaluation of redox behavior of buckyball- or tetracyanoquinodimethane-integrated crystalline was conducted. In parallel with tailoring the D-A alignment responsible for “static” changes in materials properties, an external stimulus was applied for “dynamic” control of the electronic profiles. Overall, the presented D–A strategic design, with stimuli-controlled electronic behavior, redox activity, and modularity could be used as a blueprint for the development of electroactive and conductive multidimensional and multifunctional crystalline porous materials. 相似文献
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Ephrath Solel Doron Pappo Ofer Reany Tom Mejuch Renana Gershoni-Poranne Mark Botoshansky Amnon Stanger Ehud Keinan 《Chemical science》2020,11(48):13015
Flat corannulene has been considered so far only as a transition state of the bowl-to-bowl inversion process. This study was driven by the prediction that substituents with strong steric repulsion could destabilize the bowl-shaped conformation of this molecule to such an extent that the highly unstable planar geometry would become an isolable molecule. To examine the substituents'' effect on the corannulene bowl depth, optimized structures for the highly-congested decakis(t-butylsulfido)corannulene were calculated. The computations, performed with both the M06-2X/def2-TZVP and the B3LYP/def2-TZVP methods (the latter with and without Grimme''s D3 dispersion correction), predict that this molecule can achieve two minimum structures: a flat carbon framework and a bowl-shaped structure, which are very close in energy. This rather unusual compound was easily synthesized from decachlorocorannulene under mild reaction conditions, and X-ray crystallographic studies gave similar results to the theoretical predictions. This compound crystallized in two different polymorphs, one exhibiting a completely flat corannulene core and the other having a bowl-shaped conformation.The first flat metal-free corannulene derivative was predicted by computations and achieved by synthesis. 相似文献
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Mark Edgar Dee Hayward Fatemeh Zeinali Shahzad Riaz George W. Weaver 《Magnetic resonance in chemistry : MRC》2020,58(2):170-185
A simple to use nuclear magnetic resonance analysis method has been tested on complex 1H, 19F, and 13C multiplets. This open-source line-shape analysis method analysis of total lineshape (ANATOLIA)1 provides some significant advantages over traditional assign-iterate methods of NMR spectral analysis by avoiding false minima and progressing optimisation to the global minimum. The target molecules are 1-perfluorotol-4-yl-2-perfluorotol-4-yl-oxymethyl-1H-benzimidazole (molecule-I) and 1-tetrafluoropyrid-4-yl-2-tetrafluoropyrid-4-yl-thio-1H-benzimidazole (molecule-II) which were produced as part of a family of fluorinated drug scaffolds prepared for anticancer and antiparasitic screening. Spectra display significant second-order effects with 1H Δδ = 3.68 and 4.67 Hz for the aromatic hydrogen “triplets”, with 19F 4JAA', 4JBB', 4JXX', and 4JYY' coupling constants range from +4.8 to −14.0 Hz and for 13C-isotopomers 19F Δδ of up to 111.56 Hz. A spin-system of six coupling nuclei (HaHbHcHd FYFY') was analysed in 12 s, a spin-system of nine coupling fluorine nuclei (AA'BB'CCC-YY') was analysed within 2 min, and 10 coupling nuclei (XX'YY'ZZZ-BB'-Hd) was optimised in 6 min using a laptop computer. ANATOLIA was also robust enough to be able to yield accurate spectral values from inaccurate input values. In both compounds, a fluorine–fluorine coupling constant was identified between the two fluoro-aromatic rings (FBB' and FYY') of +4.05 and +4.67 Hz and attributed to a through-space interaction. Ab initio structure optimisations and coupling constant calculations provided useful input data for spectral analysis. A modern 19F nuclear magnetic resonance spectrum of perfluorotoluene (octafluorotoluene) and analysis from 1975 was used as a test data set to assess ANATOLIA. 相似文献
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Prof. Margaret A. Brimble Dr. Pat J. Edwards Dr. Paul W. R. Harris Dr. Gillian E. Norris Dr. Mark L. Patchett Tom H. Wright Dr. Sung‐Hyun Yang Dr. Sarah E. Carley 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(9):3556-3561
The first total synthesis of glycocin F, a uniquely diglycosylated antimicrobial peptide bearing a rare S‐linked N‐acetylglucosamine (GlcNAc) moiety in addition to an O‐linked GlcNAc, has been accomplished using a native chemical ligation strategy. The synthetic and naturally occurring peptides were compared by HPLC, mass spectrometry, NMR and CD spectroscopy, and their stability towards chymotrypsin digestion and antimicrobial activity were measured. This is the first comprehensive structural and functional comparison of a naturally occurring glycocin with an active synthetic analogue. 相似文献
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Tobramycin and Nebramine as Pseudo‐oligosaccharide Scaffolds for the Development of Antimicrobial Cationic Amphiphiles 下载免费PDF全文
Yifat Berkov‐Zrihen Ido M. Herzog Raphael I. Benhamou Dr. Mark Feldman Kfir B. Steinbuch Pazit Shaul Dr. Shachar Lerer Dr. Avigdor Eldar Dr. Micha Fridman 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(11):4340-4349
Antimicrobial cationic amphiphiles derived from aminoglycoside pseudo‐oligosaccharide antibiotics interfere with the structure and function of bacterial membranes and offer a promising direction for the development of novel antibiotics. Herein, we report the design and synthesis of cationic amphiphiles derived from the pseudo‐trisaccharide aminoglycoside tobramycin and its pseudo‐disaccharide segment nebramine. Antimicrobial activity, membrane selectivity, mode of action, and structure–activity relationships were studied. Several cationic amphiphiles showed marked antimicrobial activity, and one amphiphilic nebramine derivative proved effective against all of the tested strains of bacteria; furthermore, against several of the tested strains, this compound was well over an order of magnitude more potent than the parent antibiotic tobramycin, the membrane‐targeting antimicrobial peptide mixture gramicidin D, and the cationic lipopeptide polymyxin B, which are in clinical use. 相似文献
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