Notes

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There is currently no theoretical study on the hydrogenation of xylose to xylitol on a catalyst's surface, limiting proper understanding of the reaction mechanisms and the design of effective catalysts. In this study, DFT techniques were used for the first time to investigate the mechanisms of xylose to xylitol conversion on five notable transition metal (TM) surfaces Ru(0001), Pt(111), Pd(111), Rh(111), and Ni(111). Two transition state (TS) paths were investigated TS Path A and TS Path B. The TS Path B, which was further subdivided into TS Path B1 and B2, was proposed to be the minimum energy path (MEP) for the reaction process. According to our computational results, the MEP for this reaction begins with the structural rearrangement of cyclic xylose into its acyclic form prior to step-wise hydrogenation. The rate-determining step (RDS) on Ru(0001), Pt(111), Pd(111), and Ni(111) was discovered to be the ring-opening process via C-O bond scission of cyclic xylose. On Rh(111), however, the RDS was found to be the first hydrogenation stage, leading to the hydrogenation intermediate. Furthermore, based on the RDS barrier, our results revealed that the activities of the tested TM surfaces follow the trend Ru(0001) > Rh(111) ≥ Ni(111) > Pd(111) > Pt(111). This result demonstrates the higher activity of Ru(0001) compared to other surfaces used for xylose hydrogenation. It correlates with experimental trends in relation to Ru(0001) superiority and provides the basis for understanding the theoretical design of economical and more active catalysts for xylitol production.Topology modulation of covalent organic frameworks (COFs) still remains barely explored, probably due to the lack of appropriate building blocks. A "two-in-one" strategy applies bifunctional monomers to endow ideal stoichiometry and has recently demonstrated great potential in the facile preparation of highly crystalline two-dimensional (2D) COFs with different topologies. Herein, we employ this approach to modulate the topology of 2D COFs by varying the solvents or the monomer concentrations. To our delight, 2D COFs featuring a Kagome (kgm) lattice with both hexagonal and triangular dual pores (DP) or featuring a rhombic square (sql) single pore (SP) structure can be selectively formed by varying the solvents. Furthermore, adjusting the monomer concentrations also successfully tuned the topology of the COFs. In addition, the highly porous dual-pore COF showed potential applications for controlled drug delivery.Current major approaches to access surface hydrophobicity include directly introducing hydrophobic nonpolar groups/molecules onto the surface or elaborately fabricating surface roughness. Here, for the first time, molecular dynamics simulations show an unexpected hydrophobicity with a contact angle of 82° on a flexible self-assembled monolayer terminated only with two hydrophilic OH groups ((OH)2-SAM). This hydrophobicity, verified by a water slip phenomenon characterizing the friction on the (OH)2-SAM surface, is attributed to the formation of a hexagonal-ice-like H-bonding structure in the OH matrix of (OH)2-SAM, which sharply reduces the hydrogen bonds between the surface and the water molecules above. The unique simple interface presented here offers a significant molecular-level platform for examining the bio-interfacial interactions ranging from biomolecule binding to cell adhesion.An electrochemical oxidative para-C-H-thiocyanation of aromatic amines has been developed to construct thiocyanato aromatic compounds under metal-, oxidant-, and exogenous-electrolyte-free conditions in an undivided cell. The transformation is compatible with a range of primary, secondary, and tertiary amines and shows good functional group tolerance. This approach provides an economical and environmentally benign way for para-thiocyanation of aromatic amines.Synergistic transdermal photodynamic therapy (PDT)/photothermal therapy (PTT) has emerged as a novel strategy for improving hypertrophic scar (HS) therapeutic outcomes. Herein, a near-infrared heptamethine cyanine dye, named IR-808, has been selected as the desirable photosensitizer owing to its PDT and PTT properties. Benefitting from the transdermal delivery ability of ethosomes (ESs), IR-808 loaded nanoethosomes (IR-808-ES) have been prepared as a novel nanophotosensitizer for the transdermal PDT/PTT of HSs. The special structure of IR-808 aggregate distribution in the ES lipid membrane enhances ROS generation and hyperthermia. The in vitro experiments indicate that the IR-808-ES enhances the PDT/PTT efficacy for inducing the HS fibroblast (HSF) apoptosis via the intrinsic mitochondrial pathway. Furthermore, the in vivo transdermal delivery studies reveal that the IR-808-ES efficiently delivers IR-808 into HSFs in the HS tissue. Systematic assessments in the rabbit ear HS models demonstrate that the enhanced PDT/PTT performance of the IR-808-ES has remarkable therapeutic effects on improving the HS appearance, promoting HSF apoptosis and remodeling collagen fibers. Therefore, the IR-808-ES integrates both the transdermal delivery ability and the aggregation-enhanced PDT/PTT effect, and these features endow the IR-808-ES with significant potential as a novel nanophotosensitizer for the transdermal phototherapy of HSs in the clinical field.The neutral complexes trans-[GeF4(PiPr3)2] and [GeF4(κ2-L)] (L = CH3C(CH2PPh2)3 or P(CH2CH2PPh2)3) are obtained from [GeF4(MeCN)2] and the ligand in CH2Cl2. Treatment of [GeF4(PMe3)2] with n equivalents of TMSOTf (Me3SiO3SCF3) leads to formation of the series [GeF4-n(PMe3)2(OTf)n] (n = 1, 2, 3), each of which contains six-coordinate Ge(IV) with trans PMe3 ligands and X-ray structural data confirm that the OTf groups interact with Ge(IV) to varying degrees. Unexpectedly, [GeF3(PMe3)2(OTf)] undergoes reductive defluorination in solution, forming the Ge(II) complex, [Ge(PMe3)3][OTf]2 (and [FPMe3]+). The bulkier PiPr3 leads to formation of the ionic [GeF3(iPr3P)2][OTf], containing a [GeF3(iPr3P)2]+ cation. [GeF4o-C6H4(PMe2)2], containing the cis-chelating diphosphine, also reacts with n equivalents of TMSOTf to generate [GeF4-no-C6H4(PMe2)2(OTf)n] (n = 1, 2, 3). As for the PMe3 system, the trifluoride, [GeF3o-C6H4(PMe2)2(OTf)], is unstable to reductive defluorination in solution, producing the pyramidal Ge(II) complex [Ge(o-C6H4(PMe2)2(OTf)][OTf], whose crystal structure has been determined. The [GeF3Ph2P(CH2)2PPh2(OTf)] and [GeF2Ph2P(CH2)2PPh2(OTf)2], obtained similarly from the parent tetrafluoride complex, are poorly soluble, however their structures were confirmed crystallographically. The complexes in this work have been characterised via variable temperature 1H, 19F1H and 31P1H NMR studies in solution, IR spectroscopy and microanalysis and through single crystal X-ray analysis of representative examples across each series. Trends in the NMR and structural parameters are also discussed.The NH bond activation of ammonia, primary and secondary amines by tetramesityldisilene and -digermene was investigated. In each case, a disilyl- or digermylamine was formed as the only product of amine addition. The mechanism of the addition of ammonia to tetramesityldisilene was computed and revealed a three-step reaction pathway formation of the anti-ammonia-disilene adduct, inversion at the β-silicon, and syn-transfer of the proton to give the syn-product, where each step follows a distinct stereochemical course. Examination of the reaction landscape also revealed several additional insights (a) that, in the initial step, the formation of the anti-oriented zwitterionic intermediate is kinetically more preferable than formation of the syn-oriented zwitterionic intermediate, (b) that intermolecular transfer of a proton is not energetically feasible in non-polar solvents, and (c) that the bulk of the substituents can have a profound effect on the stereochemical course of the reaction. With this detailed understanding, nucleophilic additions to ditetrelenes can be exploited in the future.Biological nanopores for single-pore sensing have the advantage of size homogeneity, structural reproducibility, and channel amenability. In order to translate this to clinical applications, the functional biological nanopore must be inserted into a stable system for high-throughput analysis. Here we report factors that control the rate of pore insertion into polymer membrane and analyte translocation through the channel of viral DNA packaging motors of Phi29, T3 and T7. The hydrophobicity of aminol or carboxyl terminals and their relation to the analyte translocation were investigated. It was found that both the size and the hydrophobicity of the pore terminus are critical factors for direct membrane insertion. An N-terminus or C-terminus hydrophobic mutation is crucial for governing insertion orientation and subsequent macromolecule translocation due to the one-way traffic property. The N- or C-modification led to two different modes of application. The C-terminal insertion permits translocation of analytes such as peptides to enter the channel through the N terminus, while N-terminus insertion prevents translocation but offers the measurement of gating as a sensing parameter, thus generating a tool for detection of markers. EGFR activation A urokinase-type Plasminogen Activator Receptor (uPAR) binding peptide was fused into the C-terminal of Phi29 nanopore to serve as a probe for uPAR protein detection. The uPAR has proven to be a predictive biomarker in several types of cancer, including breast cancer. With an N-terminal insertion, the binding of the uPAR antigen to individual peptide probe induced discretive steps of current reduction due to the induction of channel gating. The distinctive current signatures enabled us to distinguish uPAR positive and negative tumor cell lines. This finding provides a theoretical basis for a robust biological nanopore sensing system for high-throughput macromolecular sensing and tumor biomarker detection.Here, a new strategy that combines accessible active sites and multiphase synergy in a simple process is developed for constructing bifunctional electrocatalysts toward overall water splitting. By using metal-organic framework (MOF) nanosheets hydrothermally grown on pre-oxidized nickel foam (denoted by Co2(OH)2(BDC)/NiO/NF) as a precursor, two novel heterogeneous nanosheet arrays including a cobalt phosphide nanoparticle embedded carbon nanotube nanosheet array supported by phosphorized nickel foam (denoted by CoP-CNT/Ni2P/NF) and a cobalt phosphide nanorod decorated carbon nanosheet array supported by oxidized nickel foam (denoted by CoP-C/NiO/NF) are prepared. Both were confirmed to be highly efficient for hydrogen and oxygen evolution reactions. In particular, CoP-C/NiO/NF exhibits higher catalytic activity toward the hydrogen evolution reaction (η100 = -131 mV), promoted by the synergy of oxidized nickel foam. CoP-CNT/Ni2P/NF performs better in the oxygen evolution reaction (η50 = 301 mV), benefiting mainly from its improved electrochemically active surface area. The two catalysts match well in overall water splitting with satisfactory activity (η10 = 1.57 V) and stability when directly applied in a two-electrode cell. This method will bring new inspiration to maximize the electrocatalytic efficiency of MOF-derived catalysts for energy conversion applications in the future.
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