de Souza, F. A. L. published the artcileNMR spectral parameters of open- and closed-shell graphene nanoflakes: Orbital and hyperfine contributions, Computed Properties of 191-07-1, the publication is Carbon (2022), 374-383, database is CAplus.
Graphene nanoflakes have attracted a growing interest owing to their tunable and unique electronic, optical, and magnetic properties. In particular, recent breakthroughs in the on-surface synthesis and characterization of graphene nanoflakes exhibiting ¦Ð-magnetism have shown their promising great potential for spintronic applications. In this context, a theor. investigation on the relative energetic stability, 13C NMR (NMR) chem. shifts, magnetically induced currents, hyperfine shifts, and hyperfine coupling constants of graphene nanoflakes of hexagonal and triangular shape has been performed using the d. functional theory (DFT). The role played by the size, shape, and at. site position in the flake on the 13C isotropic chem. shift is thoroughly examined As a general trend, considering only the orbital contribution, sites from the innermost region of the flake present lower chem. shifts than the ones close to the border and, for large enough systems, such values tend to converge to roughly the graphene one. For the open-shell flakes, the hyperfine shifts and coupling constants exhibit oscillatory behavior, with opposite signs for adjacent sites. The magnitude of these parameters is progressively reduced with the increase in the distance from the edge, where the largest values of excess spin d. are concentrated
Carbon published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Computed Properties of 191-07-1.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia