Electron count and ligand composition influence the optical and chiroptical signatures of far-red and NIR-emissive DNA-stabilized silver nanoclusters

Chemical Science, Год журнала: 2023, Номер 14(41), С. 11340 - 11350

Опубликована: Янв. 1, 2023

Ag N -DNAs emitters at the far red/NIR spectral border have either 6 or 8 valence electrons and least three distinct ligand compositions. Stokes shift magnitude CD signatures are correlated with composition.

Язык: Английский

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A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters

Journal of Chemical Theory and Computation, Год журнала: 2024, Номер 20(2), С. 937 - 945

Опубликована: Янв. 2, 2024

DNA-stabilized silver nanoclusters have emerged as an intriguing type of nanomaterial due to their unique optical and electronic properties, with potential applications in areas such biosensing imaging. The development efficient methods for modeling these properties is paramount furthering the understanding utilization clusters. In this study, a hybrid quantum mechanical molecular approach DNA-templated nanocluster evaluated. influence different parameters, including ligand fragmentation, damping, embedding potential, basis set, density functional, investigated. results demonstrate that most important parameter atomic used represent ligands, isotropic dipole-dipole polarizabilities outperforming rest. This underscores importance appropriate representation particularly through selection them. Moreover, are compared experimental data, showing applied methodology reliable effective nanoclusters. These findings offer valuable insights may guide future computational efforts explore harness novel systems.

Язык: Английский

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An Atom-Precise Understanding of DNA-Stabilized Silver Nanoclusters

Accounts of Chemical Research, Год журнала: 2024, Номер 57(15), С. 2117 - 2129

Опубликована: Июль 12, 2024

ConspectusDNA-stabilized silver nanoclusters (Ag

Язык: Английский

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In Situ Encapsulation of Atomically Precise Nanoclusters in Reticular Frameworks via Mechanochemical Synthesis

Advanced Materials, Год журнала: 2024, Номер unknown

Опубликована: Окт. 30, 2024

Abstract The combination of atomically precise nanoclusters (APNCs) and reticular frameworks is promising for generating component‐specific nanocomposites with emergent properties. However, traditional liquid‐phase synthesis often hampers this potential by damaging APNCs limiting diversity. Here, mechanochemical to explore the encapsulation diverse oil‐ water‐soluble within various employed, establishing a database 21 unique APNC−framework combinations, including metal−organic (MOFs), covalent−organic (COFs), hydrogen−bonded organic (HOFs), multivariate MOFs. These framework coatings not only spatially immobilize but also secure their structures, preventing aggregation degradation while enhancing stability activity. Encapsulating Au 25 in HOFs resulted remarkable 315‐fold increase catalytic activity compared homogeneous catalyst, highlighting framework's crucial role enhancement. strategy facilitates tailored support screening, catering specific needs, shows promise developing multifunctional systems, enzyme−APNC@frameworks material cascade reactions.

Язык: Английский

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Single-atom “surgery” on chiral all-dialkynyl-protected superatomic silver nanoclusters

Science Bulletin, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 1, 2024

Язык: Английский

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