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Pendulum-like hemilability in a Ti-based frustrated Lewis Trio† † Electronic supplementary information (ESI) available. CCDC 2303876–2303880. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc06789k

ABSTRACT:

SUBMITTER: Kounalis E

PROVIDER: S-EPMC11023062 | biostudies-literature | 2024 Mar

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.

| S-EPMC10016339 | biostudies-literature

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

| S-EPMC10915843 | biostudies-literature

Enabling Suzuki–Miyaura coupling of Lewis-basic arylboronic esters with a nonprecious metal catalyst† † Electronic supplementary information (ESI) available. CCDC 2109558 and 2109557. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2sc03877c

Project description:The high cost and negative environmental impact of precious metal catalysts has led to increased demand for nonprecious alternatives for widely practiced reactions such as the Suzuki–Miyaura coupling (SMC). Ni-catalyzed versions of this reaction have failed to achieve high reactivity with Lewis-basic arylboron nucleophiles, especially pinacolboron esters. We describe the development of (PPh2Me)2NiCl2 as an inexpensive and air-stable precatalyst that addresses this challenge. Under activation by n-BuMgCl, this complex can catalyze the coupling of synthetically important heteroaryl pinacolborons with heteroaryl halides. Mildly basic conditions (aqueous K3PO4) allow the reaction to tolerate sensitive functional groups that were incompatible with other Ni-SMC methods. Experimental and computational studies suggest that catalyst inhibition by substitution of PPh2Me from Ni(ii) intermediates by Lewis basic reactants and products is disfavored relative to more commonly employed ligands in the Ni-SMC, which allows it to operate efficiently in the presence of Lewis bases such as unhindered pyridines. A simple inexpensive ligand enables the Ni-catalyzed Suzuki–Miyaura coupling of heterocyclic and Lewis-basic arylboronic esters under mild conditions.

| S-EPMC9645418 | biostudies-literature

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

| S-EPMC10866352 | biostudies-literature

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

| S-EPMC10915854 | biostudies-literature

Heavy metalla vinyl-cations show metal–Lewis acid cooperativity in reaction with small molecules (NH3, N2H4, H2O, H2)† † Electronic supplementary information (ESI) available. CCDC 2208289–2208301. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2sc05620h

Project description:Halide abstraction from tetrylidene complexes [TbbE(Br)IrH(PMe3)3] [E = Ge (1), Sn (2)] and [Ar*E(Cl)IrH(PMe3)3] gives the salts [TbbEIrH(PMe3)3][BArF4] [E = Ge (3), Sn (4)] and [Ar*EIrH(PMe3)3][BArF4] [E = Ge (3′), E = Sn (4′)] (Tbb = 2,6-[CH(SiMe3)2]2-4-(t-Bu)C6H2, Ar* = 2,6-Trip2C6H3, Trip = 2,4,6-triisopropylphenyl). Bonding analysis suggests their most suitable description as metalla-tetrela vinyl cations with an Ir

| S-EPMC9847682 | biostudies-literature

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.

| S-EPMC9977394 | biostudies-literature

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.

| S-EPMC10424810 | biostudies-literature

A metal-free strategy to construct fluoroalkyl–olefin linkages using fluoroalkanes† † Electronic supplementary information (ESI) available. CCDC 2299679. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc05616c

Project description: Not available

| S-EPMC10829021 | biostudies-literature

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).

| S-EPMC8442696 | biostudies-literature

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