Search results for "Figur"
showing 10 items of 1122 documents
Hydrolase–like catalysis and structural resolution of natural products by a metal–organic framework
2020
[EN] The exact chemical structure of non-crystallising natural products is still one of the main challenges in Natural Sciences. Despite tremendous advances in total synthesis, the absolute structural determination of a myriad of natural products with very sensitive chemical functionalities remains undone. Here, we show that a metal-organic framework (MOF) with alcohol-containing arms and adsorbed water, enables selective hydrolysis of glycosyl bonds, supramolecular order with the so-formed chiral fragments and absolute determination of the organic structure by single-crystal X-ray crystallography in a single operation. This combined strategy based on a biomimetic, cheap, robust and multigr…
Measurement of the first ionization potential of lawrencium (element 103)
2015
Lawrencium, with atomic number 103, has an isotope with a half-life of 27 seconds; even so, its first ionization potential has now been measured on an atom-at-a-time scale and agrees well with state-of-the-art theoretical calculations that include relativistic effects. The most dramatic modern revision of Mendeleev's periodic table of elements came in 1944 when Glenn T. Seaborg placed a new series of elements, the actinides (atomic numbers 89–103), below the lanthanides. In this issue of Nature, Yuichiro Nagame and colleagues report the first measurement of one of the basic atomic properties of element 103 (lawrencium), namely its first ionization potential. Lawrencium is only accessible vi…
New potent antibacterials against Gram-positive multiresistant pathogens: effects of side chain modification and chirality in linezolid-like 1,2,4-ox…
2014
The effects of side chain modification and chirality in linezolid-like 1,2,4-oxadiazoles have been studied to design new potent antibacterials against Gram-positive multidrug-resistant pathogens. The adopted strategy involved a molecular modelling approach, the synthesis and biological evaluation of new designed compounds, enantiomers separation and absolute configuration assignment. Experimental determination of the antibacterial activity of the designed (S)-1-((3-(4-(3-methyl-1,2,4-oxadiazol-5- yl)phenyl)-oxazolidin-2-one-5-yl)methyl)-3-methylthiourea and (S)-1-((3-(3-fluoro-4-(3-methyl-1,2,4- oxadiazol-5-yl)phenyl)-oxazolidin-2-one-5-yl)methyl)-3-methylthiourea against multidrug resistan…
Visitor arrivals forecasts amid COVID-19: A perspective from the Africa team
2021
Abstract COVID-19 disrupted international tourism worldwide, subsequently presenting forecasters with a challenging conundrum. In this competition, we predict international arrivals for 20 destinations in two phases: (i) Ex post forecasts pre-COVID; (ii) Ex ante forecasts during and after the pandemic up to end 2021. Our results show that univariate combined with cross-sectional hierarchical forecasting techniques (THieF-ETS) outperform multivariate models pre-COVID. Scenarios were developed based on judgemental adjustment of the THieF-ETS baseline forecasts. Analysts provided a regional view on the most likely path to normal, based on country-specific regulations, macroeconomic conditions,…
Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-refere…
2012
International audience; Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N(2D) + CH4 reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 +/- 0.84 kJ mol-1…
Single cigar-shaped nanopores functionalized with amphoteric amino acid chains: experimental and theoretical characterization.
2012
We present an experimental and theoretical characterization of single cigar-shaped nanopores with pH-responsive carboxylic acid and lysine chains functionalized on the pore surface. The nanopore characterization includes (i) optical images of the nanostructure obtained by FESEM; (ii) different chemical procedures for the nanopore preparation (etching time and functionalizations; pH and electrolyte concentration of the external solution) allowing externally tunable nanopore responses monitored by the current-voltage (I-V) curves; and (iii) transport simulations obtained with a multilayer nanopore model. We show that a single, approximately symmetric nanopore can be operated as a reconfigurab…
Spin crossover complexes as building units of hydrogen-bonded nanoporous structures
2009
The paper reports on the synthesis, crystal structure, differential scanning calorimetry (DSC) and magnetic properties of a spin crossover salt of formula [Fe(bpp)2](cis,cis-1,3,5-Hchtc)·5.5 H2O (1) (bpp = 2,6-bis(pyrazol-3yl)pyridine; cis,cis-1,3,5-Hchtc = monoprotonated cyclohexanetricarboxylate dianion). The salt shows a porous structure with water molecules sitting in the channels. The electronic configuration of the Fe2+ ions is high-spin (HS). Desolvation of 1 yields a material exhibiting an abrupt spin crossover with a thermal hysteresis loop located near room temperature (T1/2↑ = 319 K and T1/2↓ = 309 K). Rehydration of this desolvated salt yields an essentially low-spin (LS) materi…
Thermoelectric properties of atomic-thin silicene and germanene nano-structures
2014
The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principles density functional techniques and linear response for the thermal and electrical transport. We have considered here the two-dimensional silicene and germanene, together with nanoribbons of different widths. For the nano ribbons, we have also investigated the possibility of nano structuring these systems by mixing silicon and germanium. We found that the figure of merit at room temperature of these systems is remarkably high, up to 2.5.
ChemInform Abstract: Total Synthesis of (+)-Phenguignardic Acid, a Phytotoxic Metabolite of Guignardia bidwellii
2014
(+)-Phenguignardic acid, a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii was synthesized, as well as its enantiomer, in eight steps from (R)-phenyllactic acid and 3-phenylprop-2-yn-1-ol. The formation of the carboxylate at a late stage, to avoid enolization of the precursor used in the central acetalization step, proved to be crucial. The synthesis of the natural product allowed the unabiguous assignment of its hitherto unknown absolute configuration.
Total Synthesis of (+)-Phenguignardic Acid, a Phytotoxic Metabolite ofGuignardia bidwellii
2013
(+)-Phenguignardic acid, a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii was synthesized, as well as its enantiomer, in eight steps from (R)-phenyllactic acid and 3-phenylprop-2-yn-1-ol. The formation of the carboxylate at a late stage, to avoid enolization of the precursor used in the central acetalization step, proved to be crucial. The synthesis of the natural product allowed the unabiguous assignment of its hitherto unknown absolute configuration.