A Metallofullerene Framework Based on Inherently Chiral Tetranuclear Cuprofullerene Carboxylates DOI

Bing Wang,

Jurong Yang, Jiayi Wu

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(16), P. 6566 - 6571

Published: Aug. 5, 2024

This study presents a significant advancement in the synthesis and structure of dia topological exohedral metallofullerene (ExMF) frameworks based on cuprofullerene carboxylates. The C60@Cu4 unit reveals unprecedented Cu2-based inherently chiral coordination modes. Theoretical analyses illuminate that calculated bandgap is 0.91 eV, valence band maximum (VBM) dominated by 3d orbitals Cu(I) atoms 2p C from anthracene fragments, conduction minimum (CBM) C60, consistent with calculation results electron density difference (EDD) maps frontier orbitals. work not only enriches understanding structural diversity cuprofullerenes but also opens new avenues for development ExMF frameworks, holding potential innovative applications materials science technology.

Language: Английский

Ti-co-Ce oxide decorated chitosan fiber oxidase mimic identified for portable monitoring of S2−, CrO42− and Fe2+ assisted with a smartphone DOI

Junkai Hao,

Hanning Song,

Lisheng Du

et al.

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 289, P. 138961 - 138961

Published: Dec. 18, 2024

Language: Английский

Citations

4
Progress in the Computer‐aided Analysis in Multiple Aspects of Nanocatalysis Research DOI
Lin Fan,

Yilei Shen,

Doudou Lou

et al.

Advanced Healthcare Materials, Journal Year: 2024, Volume and Issue: unknown

Published: June 27, 2024

Making the utmost of differences and advantages multiple disciplines, interdisciplinary integration breaks science boundaries accelerates progress in mutual quests. As an organic connection material science, enzymology, biomedicine, nanozyme-related research is further supported by computer technology, which injects new vitality, contributes to in-depth understanding, unprecedented insights, broadened application possibilities. Utilizing computer-aided first-principles method, high-speed high-throughput mathematic, physic, chemic models are introduced perform atomic-level kinetic analysis for nanocatalytic reaction process, theoretically illustrate underlying nanozymetic mechanism structure-function relationship. On this basis, nanozymes with desirable properties can be designed demand-oriented synthesized without repeated trial-and-error experiments. Besides that, computational device also play indispensable role nanozyme-based detecting methods realize automatic readouts improved accuracy reproducibility. Here, work focuses on crossing nanocatalysis inspire nanozyme field a greater extent.

Language: Английский

Citations

1
A Metallofullerene Framework Based on Inherently Chiral Tetranuclear Cuprofullerene Carboxylates DOI

Bing Wang,

Jurong Yang, Jiayi Wu

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(16), P. 6566 - 6571

Published: Aug. 5, 2024

This study presents a significant advancement in the synthesis and structure of dia topological exohedral metallofullerene (ExMF) frameworks based on cuprofullerene carboxylates. The C60@Cu4 unit reveals unprecedented Cu2-based inherently chiral coordination modes. Theoretical analyses illuminate that calculated bandgap is 0.91 eV, valence band maximum (VBM) dominated by 3d orbitals Cu(I) atoms 2p C from anthracene fragments, conduction minimum (CBM) C60, consistent with calculation results electron density difference (EDD) maps frontier orbitals. work not only enriches understanding structural diversity cuprofullerenes but also opens new avenues for development ExMF frameworks, holding potential innovative applications materials science technology.

Language: Английский

Citations

0