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排序方式: 共有175条查询结果,搜索用时 46 毫秒
1.
Tania Dr. Sevan D. Houston Lachlan Sharp-Bucknall Tiffany B. Poynder Dr. Mohammad Albayer Prof. Jason L. Dutton 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(68):15863-15866
PhI(OTf)2 has been used for the past 30 years as a strong I(III) oxidant for organic and inorganic transformations. It has been reported to be generated in situ from the reactions of either PhI(OAc)2 or PhI=O with two equivalents of trimethylsilyl trifluoromethanesulfonate (TMS-OTf). In this report it is shown that neither of these reactions generate a solution with spectroscopic data consistent with PhI(OTf)2, with supporting theoretical calculations, and thus this compound should not be invoked as the species acting as the oxidant for transformations that have been associated with its use. 相似文献
2.
Louise B. Wright J. Pablo Palafox-Hernandez P. Mark Rodger Stefano Corni Tiffany R. Walsh 《Chemical science》2015,6(9):5204-5214
Peptide sequences that can discriminate between gold facets under aqueous conditions offer a promising route to control the growth and organisation of biomimetically-synthesised gold nanoparticles. Knowledge of the interplay between sequence, conformations and interfacial properties is essential for predictable manipulation of these biointerfaces, but the structural connections between a given peptide sequence and its binding affinity remain unclear, impeding practical advances in the field. These structural insights, at atomic-scale resolution, are not easily accessed with experimental approaches, but can be delivered via molecular simulation. A current unmet challenge lies in forging links between predicted adsorption free energies derived from enhanced sampling simulations with the conformational ensemble of the peptide and the water structure at the surface. To meet this challenge, here we use an in situ combination of Replica Exchange with Solute Tempering with Metadynamics simulations to predict the adsorption free energy of a gold-binding peptide sequence, AuBP1, at the aqueous Au(111), Au(100)(1 × 1) and Au(100)(5 × 1) interfaces. We find adsorption to the Au(111) surface is stronger than to Au(100), irrespective of the reconstruction status of the latter. Our predicted free energies agree with experiment, and correlate with trends in interfacial water structuring. For gold, surface hydration is predicted as a chief determining factor in peptide–surface recognition. Our findings can be used to suggest how shaped seed-nanocrystals of Au, in partnership with AuBP1, could be used to control AuNP nanoparticle morphology. 相似文献
3.
Dr. Tiago Rodrigues Nadine Hauser Daniel Reker Dr. Michael Reutlinger Tiffany Wunderlin Dr. Jacques Hamon Dr. Guido Koch Prof. Dr. Gisbert Schneider 《Angewandte Chemie (International ed. in English)》2015,54(5):1551-1555
We report a multi‐objective de novo design study driven by synthetic tractability and aimed at the prioritization of computer‐generated 5‐HT2B receptor ligands with accurately predicted target‐binding affinities. Relying on quantitative bioactivity models we designed and synthesized structurally novel, selective, nanomolar, and ligand‐efficient 5‐HT2B modulators with sustained cell‐based effects. Our results suggest that seamless amalgamation of computational activity prediction and molecular design with microfluidics‐assisted synthesis enables the swift generation of small molecules with the desired polypharmacology. 相似文献
4.
Carmine Coluccini Yoke Mooi Ng Yves Ira A. Reyes Hsin-Yi Tiffany Chen Yit Lung Khung 《Molecules (Basel, Switzerland)》2020,25(22)
In this paper, a modified Cyclotriveratrylene was synthesized and linked to a branched Polyethylenimine, and this unique polymeric material was subsequently examined as a potential supramolecular carrier for Doxorubicin. Spectroscopic analysis in different solvents had shown that Doxorubicin was coordinated within the hollow-shaped unit of the armed Cyclotriveratrylene, and the nature of the host–guest complex revealed intrinsic Van der Waals interactions and hydrogen bonding between the host and guest. The strongest interaction was detected in water because of the hydrophobic effect shared between the aromatic groups of the Doxorubicin and Cyclotriveratrylene unit. Density functional theory calculations had also confirmed that in the most stable coordination of Doxorubicin with the cross-linked polymer, the aromatic rings of the Doxorubicin were localized toward the Cyclotriveratrylene core, while its aliphatic chains aligned closer with amino groups, thus forming a compact supramolecular assembly that may confer a shielding effect on Doxorubicin. These observations had emphasized the importance of supramolecular considerations when designing a novel drug delivery platform. 相似文献
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Justin S. Marcum Tiffany R. Taylor Prof. Simon J. Meek 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(33):14174-14179
A catalytic method for the site-selective and enantioselective synthesis of functionalized arenes by the intermolecular hydroarylation of terminal and internal 1,3-dienes with aryl pinacolato boronates is reported. The reactions are promoted by 5.0 mol % of a readily available monodentate phosphoramidite-Ni complex in ethanol, affording a variety of enantioenriched products in up to 96 % yield and 99:1 er. Mechanistic studies indicate that Ni–allyl formation is irreversible and related to the nature of the arylboronate. 相似文献
9.
Paul Tongwa Tiffany L. Kinnibrugh Geetha R. Kicchaiahgari Victor N. Khrustalev Tatiana V. Timofeeva 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(4):o155-o159
The molecules of the title compounds, C16H15NOS2, (I), and C16H13Br2NOS2, (II), are E,E‐isomers and consist of an extensive conjugated system, which determines their molecular geometries. Compound (I) crystallizes in the monoclinic space group P21/c. It has one thiophene ring disordered over two positions, with a minor component contribution of 0.100 (3). Compound (II) crystallizes in the noncentrosymmetric orthorhombic space group Pca21 with two independent molecules in the unit cell. These molecules are related by a noncrystallographic pseudo‐inversion center and possess very similar geometries. The crystal packings of (I) and (II) have a topologically common structural motif, viz. stacks along the b axis, in which the molecules are bound by weak C—H...O hydrogen bonds. The noncentrosymmetric packing of (II) is governed by attractive intermolecular Br...Br and Br...N interactions, which are also responsible for the very high density of (II) (1.861 Mg m−3). 相似文献
10.
CdSe/ZnS quantum dots (QDs) were embedded in films of cellulose triacetate (CTA) to give clear films with the broad absorbance
and well-defined, size-tunable fluorescence characteristic of QDs. The relative quantum yields of the QDs in polymer were
compared to that of the initial QDs dispersed in toluene. Alkaline hydrolysis of the film surfaces to regenerated cellulose
rendered the previously hydrophobic CTA film surfaces hydrophilic and compatible with aqueous papermaking. Films containing
combinations of different sized QDs gave more complex emission patterns. Small pieces of fluorescent films were added to pulp
slurries and incorporated into laboratory paper sheets through hydrogen bonding between the regenerated cellulose film surfaces
and cellulosic pulp fibers. The film system (cellulose ester bulk/cellulose surface) can be used to incorporate hydrophobic
particles or molecules compatible with solutions of cellulosic polymers into paper products at both high and low loadings.
QDs in paper may prove useful for security applications, such as sheets with unique optical signatures. 相似文献