Carbon Nano-onions as Photosensitizers: Stacking-Induced Red-Shift

Abstract

electronic structure calculations. We were able to show that earlier work, which showed the free rotation of the inner fullerene in a CNO, does not extend to multilayered CNOs. We show that the likely reason for this immobility of the outer layers is the superadditivity of the interaction energies between individual shells, i.e., the total interaction energy of all shells is larger than the sum of all individual interaction energies between pairs of shells. We also show how the electronic states of individual fullerenes are polarized but essentially preserved in CNOs and how charge-transfer excitations between layers arise, which are significantly red-shifted to lower absorption energies compared to those of the free fullerenes. This allows CNOs to be utilized as photosensitizers in nanotechnology applications.

Nanostructural catalyst: metallophthalocyanine and carbon nano-onion with enhanced visible-light photocatalytic activity towards organic pollutants

“…It was reported elsewhere that CNOs due to their multi-shell structure stabilize charge-transfer states. 113 Therefore, merging MPcs with CNOs leads to the formation of the nanostructured catalyst that upon excitation generates the MPcc + and CNOc À ephemeral species. 113 The latter, in the aqueous environment contribute to the formation of hydroxyl and superoxide radicals, which are responsible for RhB degradation.…”

“…113 Therefore, merging MPcs with CNOs leads to the formation of the nanostructured catalyst that upon excitation generates the MPcc + and CNOc À ephemeral species. 113 The latter, in the aqueous environment contribute to the formation of hydroxyl and superoxide radicals, which are responsible for RhB degradation. Based on the observed results, we could conclude that the most advantageous effect of those factors was reached for CNO-5, CNO-3 and CNO-4.…”

Design, synthesis, and spasmolytic activity of thiophene-based derivatives via Suzuki cross-coupling reaction of 5-bromothiophene-2-carboxylic acid: their structural and computational studies

“…Frontier molecular orbitals (FMO) calculations were not as easy as they have become with the development in DFT and modern computers. Today, one can get a deeper understanding of the electronic properties and reactivity of molecules with the help of FMO calculations [46]. The main transitions of electrons that occur in molecules are usually between FMOs, and the gap between these two (HOMO-LUMO gap) provides useful information regarding kinetics and reactivity of a compound [47].…”

Density functional theory-supported studies of structural and electronicproperties of substituted-phenol derivatives synthesized by efficient O- orC-arylation via Chan–Lam or Suzuki cross-coupling reactions

“…With the advancements in DFT, FMO analysis serves as a very important tool to explain the electronic properties of molecules and their reactivity [38]. FMOs (HOMO/LUMO) are mainly responsible for electronic transitions and the HOMO-LUMO energy gap explains the reactivity and kinetic stability of the compounds [39].…”