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1,2,4-triazine derived binuclear lead(ii) complexes: synthesis, spectroscopic and structural investigations and application in organic light-emitting diodes (OLEDs)† † Electronic supplementary information (ESI) available. CCDC 2350383 and 2350384. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d4ra03383c

ABSTRACT:

SUBMITTER: Arkak A

PROVIDER: S-EPMC11240088 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature

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1-Azahomocubane† † Electronic supplementary information (ESI) available. CCDC 2177501. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc00001j

Project description:Highly strained cage hydrocarbons have long stood as fundamental molecules to explore the limits of chemical stability and reactivity, probe physical properties, and more recently as bioactive molecules and in materials discovery. Interestingly, the nitrogenous congeners have attracted much less attention. Previously absent from the literature, azahomocubanes, offer an opportunity to investigate the effects of a nitrogen atom when incorporated into a highly constrained polycyclic environment. Herein disclosed is the synthesis of 1-azahomocubane, accompanied by comprehensive structural characterization, physical property analysis and chemical reactivity. These data support the conclusion that nitrogen is remarkably well tolerated in a highly strained environment. 1-Azahomocubane has been prepared 56 years after the parent hydrocarbon. Introduction of a nitrogen atom into this constrained polycyclic environment resulted in minimal changes to the framework geometry, with s-character of the nitrogen lone pair increasing due to strain.

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Terminal dysprosium and holmium organoimides† † Electronic supplementary information (ESI) available. CCDC 2312212–2312226. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc06584g

Project description: Not available

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Enantioselective nickel-catalyzed Mizoroki–Heck cyclizations of amide electrophiles† † Electronic supplementary information (ESI) available. CCDC 2271421. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc05797f

Project description: Not available

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Ambiphilicity of ring-expanded N-heterocyclic carbenes† † Electronic supplementary information (ESI) available. CCDC 2291449, 2291450–2291455. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc04543a

Project description: Not available

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On pyridine chloronium cations† † Electronic supplementary information (ESI) available. CCDC 2223424, 2223431, 2223423, 2223425, 2223439 and 2223421. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2sc06757a

Project description:We present the first solid-state structural evidence of mono- and bis(pyridine)chloronium cations. The latter was synthesized from a mixture of pyridine, elemental chlorine and sodium tetrafluoroborate in propionitrile at low temperatures. The mono(pyridine) chloronium cation was realized with the less reactive pentafluoropyridine, using ClF, AsF5, and C5F5N in anhydrous HF. During the course of this study, we also investigated pyridine dichlorine adducts and found a surprising disproportionation reaction of chlorine that depended on the substitutional pattern of the pyridine. Electron richer dimethylpyridine (lutidine) derivatives favor full disproportionation into a positively and a negatively charged chlorine atom which forms a trichloride monoanion, while unsubstituted pyridine forms a 1 : 1 py·Cl2 adduct. The lutidine elephants are pulling apart a dichlorine molecule and stabilizing the corresponding chloronium cation. The remaining chloride forms a trichloride anion. Unsubstituted pyridine, however, only forms a strongly polarized dichlorine adduct.

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Computation meets experiment: identification of highly efficient fibrillating peptides† † Electronic supplementary information (ESI) available: CCDC 2174444–2174447. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3ce00495c

Project description:Self-assembling peptides are of huge interest for biological, medical and nanotechnological applications. The enormous chemical variety that is available from the 20 amino acids offers potentially unlimited peptide sequences, but it is currently an issue to predict their supramolecular behavior in a reliable and cheap way. Herein we report a computational method to screen and forecast the aqueous self-assembly propensity of amyloidogenic pentapeptides. This method was found also as an interesting tool to predict peptide crystallinity, which may be of interest for the development of peptide based drugs. 8000 pentapeptides were computed though CG-MD starting from the model sequence DFNKF. Based on experimental validation, theoretical conditions (solubility and aggregation propensity) which may favor crystallization or fibrillation were identified.

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Project description: Not available

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Hollow and highly diastereoselective face-rotating polyhedra constructed through rationally engineered facial units† † Electronic supplementary information (ESI) available. CCDC 2053589. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d1sc03428f

Project description:Molecular face-rotating polyhedra (FRP) exhibit complex stereochemistry, rendering it challenging to manipulate their assembly in a stereoselective manner. In our previous work, stereocontrolled FRP were gained at the cost of losing the confined inner space, which hampers their host–guest interactions and potential applications. Through a rational design approach, herein we demonstrate the successful construction of hollow FRP with high diastereoselectivity. Whereas the [4 + 4] imine condensation of meta-formyl substituted C3h-symmetric TAT-m and C3-symmetric Tri-NH2 led to the formation of all feasible FRP-12 diastereoisomers; the para-substituted constitutional isomer, TAT-p, exclusively assembled into a pair of homo-directional enantiomeric FRP-13-CCCC/AAAA with a cavity size larger than 600 Å3. Detailed structural characterizations and theoretical investigations revealed the thermodynamic landscape of FRP assembly can be effectively shaped by modulating the van der Waals repulsive forces among the facial building blocks. Our work provided a novel strategy towards stereospecific assembly of pure organic cages, opening up new opportunities for further applications of these chiral materials. The rationally engineered facial units, TAT-m and TAT-p, resulted in distinct diastereoselectivity of face-rotating polyhedra (FRP).

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Investigating the diastereoselective synthesis of a macrocycle under Curtin–Hammett control† † Electronic supplementary information (ESI) available. CCDC 2249179. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc05715a

Project description: Not available

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Metal-free photosensitized radical relay 1,4-carboimination across two distinct olefins† † Electronic supplementary information (ESI) available. CCDC 2207448. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2sc06497a

Project description:Intermolecular carboamination of olefins offers a powerful platform for the rapid construction of structurally complex amines from abundant feedstocks. However, these reactions often require transition-metal catalysis, and are mainly limited to 1,2-carboamination. Herein, we report a novel radical relay 1,4-carboimination across two distinct olefins with alkyl carboxylic acid-derived bifunctional oxime esters via energy transfer catalysis. The reaction is highly chemo- and regioselective, and multiple C–C and C–N bonds were formed in a single orchestrated operation. This mild and metal-free method features a remarkably broad substrate scope with excellent tolerance of sensitive functional groups, therefore providing easy access to structurally diverse 1,4-carboiminated products. Moreover, the obtained imines could be easily converted into valuable biologically relevant free γ-amino acids. Intermolecular carboamination of olefins offers a powerful platform for the rapid construction of structurally complex amines from abundant feedstocks.

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