Millsmckenzie0154

The syntheses of [RuVI(Por)(NAd)(O)] and [RuVI(2,6-F2-TPP)(NAd)2] have been described. [RuVI(2,6-F2-TPP)(NAd)(O)] capable of catalysing aerobic epoxidation of alkenes has been characterised by X-ray crystallography with Ru[double bond, length as m-dash]NAd and Ru[double bond, length as m-dash]O bond distances being 1.778(5) Å and 1.760(4) Å (∠O-Ru-NAd 174.37(19)°), respectively. Its first reduction potential is 740 mV cathodically shifted from that of [RuVI(2,6-F2-TPP)(O)2].It has been challenging to detect small analytes in both positive and negative ion modes using organic matrices in conventional matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). Herein, TiO2 nanowires are presented as a solid matrix to form dual ions of analytes regardless of their chemical properties and to demonstrate versatile applicability in LDI-MS.AgO nanoparticles were successfully integrated into NiCo2O4 nanosheets for enhanced electrochemical catalysis ability and stability in the oxygen evolution reaction (OER). The chrysanthemum-like NiCo2O4/AgO composites mounted on nickel foam (NF) were synthesized by a hydrothermal-calcination method. AgO upgraded the ratio of Co3+/Co2+ and thus regulated the intrinsic activity of the species. The highly hierarchical structure of NiCo2O4/AgO composed of 0D AgO nanoparticles, 1D NiCo2O4 needles, 2D NiCo2O4 nanosheets, and 3D chrysanthemum-like bundles grown on NF bestowed the high surface area and mesoporous structure for the easy evolution of O2. The Ni atoms in NiCo2O4 originating in situ from NF in the process of AgO formation produced an integrated electrode of the active component of NiCo2O4 bound on NF with a superb highway for charge transfer. AgO significantly tuned the structure and physicochemical properties of NiCo2O4. As a result, NiCo2O4/AgO/NF exhibited excellent OER performance with an overpotential of 232 mV to obtain a current density of 10 mAcm-2 in an alkaline electrolyte, and the catalyst showed a small loss of the initial catalyst activity for 50 h and over 5000 cycles. This study provides a pathway for developing high-performance OER electrocatalysts.We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, χ-CD·B12X122- (χ = α, β, γ; X = H, F). The measured vertical/adiabatic detachment energies (VDEs/ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its α-, β-, γ-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increases the electronic stability of the dianions. The effect of electronic stabilization for β-CD is roughly the same as for γ-CD, both being considerably stronger than that for α-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from α-CD to γ-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproboth size (α-, β-, and γ-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g., boron neutron capture therapy.This manuscript reports supramolecular copolymerization of amphiphilic donor (D) and acceptor (A) units and their antibacterial activity. The donor unit (Py-1) contains a pyrene chromophore attached to a quaternary ammonium group by an amide linker. selleckchem In the acceptor unit (NDI-1), a naphthalene-diimide (NDI) chromophore is attached to a hydrophilic non-ionic wedge and a benzamide group on its two opposite arms. In aqueous medium, Py-1 and NDI-1 produce micelle like nanoparticles and a fibrillar gel, respectively. Contrastingly, their 1  1 mixture shows polymersome like assembly in which the membrane is constituted of alternating D-A stacking stabilized by charge-transfer (CT) interactions and H-bonding among the amide groups. H-Bonding further gives unidirectional lateral orientation of the two chromophores and also regulates the direction of curvature so that all the cationic head groups are displayed on the exofacial polymersome surface. Such cationic D-A supramolecular polymersomes exhibit good bactericidal the mammalian cell membrane.Interactions of proteins with functional groups are key to their biological functions, making it essential that they be accurately modeled. To investigate the impact of the inclusion of explicit treatment of electronic polarizability in force fields on protein-functional group interactions, the additive CHARMM and Drude polarizable force field are compared in the context of the Site-Identification by Ligand Competitive Saturation (SILCS) simulation methodology from which functional group interaction patterns with five proteins for which experimental binding affinities of multiple ligands are available, were obtained. The explicit treatment of polarizability produces significant differences in the functional group interactions in the ligand binding sites including overall enhanced binding of functional groups to the proteins. This is associated with variations of the dipole moments of solutes representative of functional groups in the binding sites relative to aqueous solution with higher dipole moments systemns.We uncover the existence of several competitive mechanisms of water oxidation on the β-CoOOH (10-14) surface by going beyond the classical 4-step mechanism frequently used to study this reaction at the DFT level. Our results demonstrate the importance of two-site reactivity and of purely chemical steps with the associated activation energies. Taking the electrochemical potential explicitly into account leads to modifications of the reaction energy profiles finally leading to the proposition of a new family of mechanisms involving tetraoxidane intermediates. The two-site mechanisms revealed in this work are of key importance to rationalize and predict the impact of dopants in the design of future catalysts.