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Order quality along with efficiency of ns-pulsed high-power mid-IR ZGP OPOs in comparison within linear and non-planar wedding ring resonators.
The DFT simulations show that CdS is an excellent catalyst for binding HMF on the CdS surface. Our findings provide the way of effective oxidation of biomass into value-added products using the cheap CdS catalyst.Two hourglass-type molybdophosphate hybrids with the formulas [Cd(H2O)2DABT]4[Cd(H7P4Mo6O31)2]·19H2O (1) and (C2H5OH)(C3H5N2)6[Co3(H6P4Mo6O31)2]·H2O (2) (DABT= 3,3'-diamino-5,5'-bis(1H-1,2,4-triazole)) have been successfully designed and synthesized via a hydrothermal method. Structure analysis revealed that the inorganic moieties in compounds 1 and 2 are made up of hourglass-type M[P4Mo6]2 (M = Cd/Co) structure, which were constructed by two (P4Mo6) units with single transition metal (TM) (Cd/Co) atom as the central metal. The M[P4Mo6]2 (M = Cd/Co) structures were then further connected by TM to constitute a 2D layered structure. Surprisingly, under the condition of 60 °C and 98% RH, compounds 1 and 2 exhibited excellent proton conductivity of 1.35 × 10-3 and 3.78 × 10-3 S cm-1, respectively. Furthermore, compound 2 can act as heterogeneous catalyst for CO2 photoreduction, which indicates that it may be a bifunctional POM-based material with great promise.The interaction of two isomers, equatorial (Eq) and axial (Ax), of the [Mo(η3-C3H5)Br(CO)2(phen)] metal complex with DNA was studied by using large-scaling density functional theory methods including dispersion for the whole system, represented as a d(AGACGTCT)2 DNA octamer, to gain insight into its experimentally found cytotoxicity. Three different modes of interaction were considered (1) minor groove (mg) binding, (2) intercalation through the major groove (MG), and (3) the apparently unexpected intercalation via the mg. Computed formation energies, energy decomposition analysis, solvation energies, and noncovalent interaction analysis explain the preference for Eq and Ax isomers of the complex for intercalation via the mg. π-π interactions of the phenanthroline (phen) flat ligand that appear in the intercalation mode and do not exist for the mg binding mode suggest the preference of [Mo(η3-C3H5)Br(CO)2(phen)] for intercalation. On the other hand, the role of the ancillary ligands is crucial for better interaction of the metal complex including phen than when the phen ligand alone is considered because of their additional interactions with base pairs (bps). The role of the ancillary ligands is enhanced when intercalation takes place through the mg because such ligands are able to interact not only with bps but also with the sugar and phosphate backbone, whereas for intercalation through the MG, the interaction of these ligands is only with bps. This feature explains the preference of [Mo(η3-C3H5)Br(CO)2(phen)] for intercalation via the mg in crystal structures. Finally, the solvation penalty is more important for intercalation through the mg than via the MG, which suggests a subtle mechanism involving weak interactions with solvent molecules to explain the selectivity for intercalation in solution to answer the MG versus mg question.Development of photosensitizer-based self-assembled metallosupramolecular architectures with important applications is an emerging trend in supramolecular chemistry. In this study, we report a new benzothiadiazole-based tetra-pyridyl ligand (L), which upon self-assembly with a cis-block 90° Pt(II) acceptor generated an unprecedented tetrafacial Pt(II)8 photoactive tubular molecular cage (PMB1). This cage could bring an extraordinary photosensitizer, benzothiadiazole, into water which is otherwise insoluble. PMB1 is fluorescent and shows photogeneration of singlet oxygen in an aqueous medium. These features make PMB1 a potent antimicrobial agent in water in both the presence and absence of light. In comparison to its building blocks and water-soluble alkylated charged ligand ([L Me4 ][4NO 3 ]), the cage shows much enhanced photoinduced antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) as a representative of Gram-positive bacteria and Pseudomonas aeruginosa (PA) as a representative of Gram-negative bacteria. PMB1 is successful at inactivating the bacterial growth via both photoactivation of molecular oxygen and membrane depolarization mechanisms, thus proving to be a dual warhead. Inactivation of bacteria in water using such a supramolecular architecture is noteworthy and can shed light on the generation of new antimicrobial supramolecular systems.Magnetic ordering in inorganic materials is generally considered to be a mechanism for structures to stabilize open shells of electrons. The intermetallic phase Mn2Hg5 represents a remarkable exception its crystal structure is in accordance with the 18-n bonding scheme and non-spin-polarized density functional theory (DFT) calculations show a corresponding pseudogap near its Fermi energy. see more Nevertheless, it exhibits strong antiferromagnetic ordering virtually all the way up to its decomposition temperature. In this Article, we examine how these two features of Mn2Hg5 coexist through the development of a DFT implementation of the reversed approximation Molecular Orbital (raMO) analysis. In the non-spin-polarized electronic structure, the DFT-raMO approach confirms that Mn2Hg5 adheres to the 18-n rule its chains of Mn atoms are linked through isolobal triple bonds, with three electron pairs being shared at each Mn-Mn contact in one σ-type and two π-type functions. Because each Mn atom has 6 isolobal Mn-Mn bonds, it achieves a filled 18-electron count at the compound's electron concentration of 18 - 6 = 12 electrons/Mn. A pseudogap thus occurs at the Fermi energy. Upon the introduction of antiferromagnetic order, the original pseudogap widens and deepens, suggesting enhancement of a stabilizing effect already present in the nonmagnetic state. A raMO analysis reveals that antiferromagnetism enlarges the gap by allowing diradical character to enter into the Mn-Mn isolobal π bonds, reminiscent of the dissociation of a classic covalent bond. Antiferromagnetism is accompanied by residual bonding in the π system, making Mn2Hg5 a vivid realization of the concept of covalent magnetism.
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