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The mechanism behind the stability of organic nanoparticles prepared by liquid antisolvent (LAS) precipitation without a specific stabilizing agent is poorly understood. In this work, we propose that the organic solvent used in the LAS process rapidly forms a molecular stabilizing layer at the interface of the nanoparticles with the aqueous dispersion medium. To confirm this hypothesis, n-octadecyltrichlorosilane (OTS)-functionalized silicon wafers in contact with water-solvent mixtures were used as a flat model system mimicking the solid-liquid interface of the organic nanoparticles. We studied the equilibrium structure of the interface by X-ray reflectometry (XRR) for water-solvent mixtures (methanol, ethanol, 1-propanol, 2-propanol, acetone, and tetrahydrofuran). The formation of an organic solvent-rich layer at the solid-liquid interface was observed. The layer thickness increases with the organic solvent concentration and correlates with the polar and hydrogen bond fraction of Hansen solubility parameters. We developed a self-consistent adsorption model via complementing adsorption isotherms obtained from XRR data with molecular dynamics simulations.The collective synthesis of pentacyclic stemoamide-type alkaloids is recognized as a daunting task despite high demand for a comprehensive biological profiling of these natural products. In this Letter, we report a unified synthesis of seven pentacyclic alkaloids and two unnatural derivatives. The keys to success are (1) the chemoselective assembly of four five-membered building blocks, (2) the direct oxidation of pyrrolidine natural products to pyrrole derivatives, and (3) the stereodivergent construction of totally E- or Z-substituted butenolides.para-Hydrogen (pH2) N clusters have been the focus of numerous computational studies. Originally motivated by the possibility of observing superfluidity, these studies also revealed rich and complex structural properties of (pH2) N . However, their structural analysis was typically limited to attempts to identify "magic number clusters" by computing their ground state energies EN and the chemical potential μ N = EN-EN-1 as a function of N. This was followed by structural analysis based on an ill-defined radial density profile. Surprisingly, however, there were remarkable discrepancies between the results reported in the literature for cluster sizes beyond approximately N = 25, and this ambiguity remained unsettled until now. In the present paper, we apply the diffusion Monte Carlo method to resolve inconsistencies in cluster sizes within the range (N = 24-28). Here, we try to avoid speculations based on the highly demanding energy calculations whose numerical accuracy harbors ambiguity. Instead, we focus on the direct and unambiguous structural analysis of the ground state wavefunctions, which supports the conclusion that the clusters are structurally the same in the size range considered. That is, there are no magic number clusters at least in the range N = 24-28, contrary to what some of the previous publications have suggested. This lack of size sensitivity of para-hydrogen clusters is a direct consequence of the strong quantum delocalization in these systems.The density functional theory (ωB97XD functional) is employed to clarify nickel(0)/P t Bu3-catalyzed hydroarylation of alkenes and arylboronic acids with methanol. The computational results reveal that this reaction goes primarily through the ligand-to-ligand H transfer from the O-H bond to the alkene coordinated with nickel, complexation of arylboronic acid to the nickel-alkyl-methoxyl intermediate, attack of methoxyl on boron, transmetalation, and reductive elimination. The formation of the branched 1,1-diarylalkane, linear 1,1-diarylalkane, and alkene-dimer is also discussed in this work.Corona virus disease (COVID-19) is a dangerous disease rapidly spreading all over the world today. Currently there are no treatment options for it. Drug repurposing studies explored the potency of antimalarial drugs, chloroquine and hydroxychloroquine, against SARS-CoV-2 virus. These drugs can inhibit the viral protease, called chymotrypsin-like cysteine protease, also known as Main protease (3CLpro); hence, we studied the binding efficiencies of 4-aminoquinoline and 8-aminoquinoline analogs of chloroquine. Six compounds furnished better binding energies than chloroquine and hydroxychloroquine. The interactions with the active site residues especially with Cys145 and His41, which are involved in catalytic diad for proteolysis, make these compounds potent main protease inhibitors. A regression model correlating binding energy and the molecular descriptors for chloroquine analogs was generated with R2 = 0.9039 and Q2 = 0.8848. This model was used to screen new analogs of primaquine and molecules from the Asinex compound library. The docking and regression analysis showed these analogs to be more potent inhibitors of 3CLpro than hydroxychloroquine and primaquine. The molecular dynamic simulations of the hits were carried out to determine the binding stabilities. STAT5-IN-1 ic50 Finally, we propose four compounds that show drug likeness toward SARS-CoV-2 that can be further validated through in vitro and in vivo studies.High-sensitivity and wide-frequency attenuated total reflection surface-enhanced infrared absorption spectroscopy (ATR-SEIRAS) is highly demanded in unraveling electrocatalytic processes at the molecular level. In this work, an in situ ATR-SEIRAS technique incorporating a micromachined Si wafer window, p-polarized infrared radiation, and isotope labeling is extended to revisit the acetaldehyde oxidation reaction (AOR) on a Pt electrode in an acidic medium. New spectral features in the fingerprint region are detected, including ω(C-H) at 1078 cm-1 and νas(C-C-O) at 919 cm-1 for adsorbed acetaldehyde and δ(O-C-O) at 689 cm-1 for adsorbed acetate, besides the other enhanced and clearly discriminated spectral signals at higher frequencies. Time-evolved and potential-dependent ATR-SEIRAS measurements together with advanced density functional theory calculations considering the coadsorption of CO and C2 species enable clarification of the structures and roles of surface C2 intermediates (η1(C)-acetyl and η1(H)-acetaldehyde), as reflected by the two bands at 1630 and 1663 cm-1, respectively, leading to updated pathways for the AOR on a Pt electrode.
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